From f650251dd57c1308d4bffa862445758c7ea749bf Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Tue, 24 Oct 2023 19:52:18 +0200 Subject: [PATCH 1/5] small mace model --- config/mace.yaml | 36 + dvc.lock | 446 ++- dvc.yaml | 2271 +++++++------- main.ipynb | 2671 +---------------- nodes/final/BoxScale/node-meta.json | 2 +- nodes/final/ForceDecomposition/node-meta.json | 2 +- .../final/ForceDecomposition/rot_forces.json | 12 +- .../ForceDecomposition/trans_forces.json | 12 +- .../final/ForceDecomposition/vib_forces.json | 12 +- .../wasserstein_distance.json | 24 +- nodes/final/MLModel/.gitignore | 3 + nodes/final/MLModel/node-meta.json | 1 + nodes/final/Prediction/node-meta.json | 2 +- .../PredictionMetrics/deviat_stress.json | 12 +- nodes/final/PredictionMetrics/energy.json | 12 +- nodes/final/PredictionMetrics/forces.json | 12 +- .../final/PredictionMetrics/hydro_stress.json | 12 +- nodes/final/PredictionMetrics/node-meta.json | 2 +- nodes/final/PredictionMetrics/stress.json | 12 +- params.yaml | 11 + zntrack.json | 491 +++ 21 files changed, 2044 insertions(+), 4014 deletions(-) create mode 100644 config/mace.yaml create mode 100644 nodes/final/MLModel/node-meta.json diff --git a/config/mace.yaml b/config/mace.yaml new file mode 100644 index 0000000..f660d2a --- /dev/null +++ b/config/mace.yaml @@ -0,0 +1,36 @@ +max_num_epochs: 1200 +default_dtype: float32 + + +E0s: average +batch_size: 4 + +# hidden_irreps: 128x0e + 128x1o +# num_channels + maxL = hidden_irreps +num_channels: 16 +max_L: 1 +correlation: 3 +r_max: 4.5 +forces_weight: 100 +stress_weight: 1.0 + +clip_grad: 1.0 + +# exponential moving average +ema: true +ema_decay: 0.99 + +swa: true +start_swa: 600 + +# early stopping patience with eval 2 -> 100 epochs +# if patience, swa starts automatically +patience: 20 + +valid_batch_size: 6 +eval_interval: 1 + +num_cutoff_basis: 5 +num_interactions: 2 +num_radial_basis: 8 +seed: 42 diff --git a/dvc.lock b/dvc.lock index d1acf46..ad59c88 100644 --- a/dvc.lock +++ b/dvc.lock @@ -10262,346 +10262,290 @@ stages: md5: 9ffafdbcab2c5aea9b5712e3144dd2fc size: 48 final_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name final_MLModel + cmd: zntrack run ipsuite.nodes.MACE --name final_MLModel deps: - - path: nodes/AL2_2/ASEGeoOpt_2/model_outs + - path: nodes/AL2_2/ASEGeoOpt_1/model_outs hash: md5 md5: 5ddf8461fd848d8a88d5e3b064e76cf8.dir size: 42933084 nfiles: 5 - - path: nodes/AL2_2/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_2/ASEGeoOpt_1/node-meta.json hash: md5 md5: 85ca0ced1b6e8ab1a261d43797c4e31c size: 48 - - path: nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_2/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: ef83de8711c6826953dcd9b45ef3e4af size: 106432 - - path: nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_2/CP2KSinglePoint/atoms.h5 hash: md5 md5: 8a9eaa4ecb007e41a73c8c08f1377a00 size: 320320 - - path: nodes/AL2_2/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_2/CP2KSinglePoint/cp2k hash: md5 md5: 7dab029dc9863e30e1118c66c34c60f0.dir size: 22220426 nfiles: 3 - - path: nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_2/CP2KSinglePoint/node-meta.json hash: md5 md5: 6071815651be74768ab42092c50c57dc size: 48 - - path: nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: e20d91c6694397081f24a41761f45fd5 size: 198176 - - path: nodes/AL2_2/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_2/CP2KSinglePoint_1/cp2k hash: md5 md5: 7b301ecfe32366e09c3211de4ab47c97.dir size: 21896712 nfiles: 3 - - path: nodes/AL2_2/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_2/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 1325e74d56c131396083d3b48a28e860 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - path: nodes/AL2_2/ConfigurationSelection/node-meta.json hash: md5 md5: 17ba7514238f81f423c5640c92d92e08 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - path: nodes/AL2_2/ConfigurationSelection/selected_configurations.json hash: md5 - md5: 6fe89718f833fae1278603926f8d607c - size: 3469 - - path: nodes/AL2_2/ConfigurationSelection_2/node-meta.json + md5: c9f2ec6db362846efc98e45e47493388 + size: 3449 + - path: nodes/AL2_2/ConfigurationSelection_1/node-meta.json hash: md5 md5: 8ec4bc4560aa31731b75be1fd7dd65e7 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json + - path: nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json hash: md5 - md5: 8d1495b6f77cfc130be96dd5ea945438 + md5: 1955e8698196c9513df86ab86c35659e size: 1391 - - path: nodes/AL2_3/ASEGeoOpt_2/model_outs + - path: nodes/AL2_3/ASEGeoOpt_1/model_outs hash: md5 md5: 80e03660265d24cca5efdce7ee351723.dir size: 42932835 nfiles: 5 - - path: nodes/AL2_3/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_3/ASEGeoOpt_1/node-meta.json hash: md5 md5: e539cfd6de6ebbe41fa0df64fdafba17 size: 48 - - path: nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_3/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: 99b8f988019f358225f5e76734878bdc size: 106432 - - path: nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_3/CP2KSinglePoint/atoms.h5 hash: md5 md5: a418a439b34e1b02683a3db1012cf550 size: 656216 - - path: nodes/AL2_3/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_3/CP2KSinglePoint/cp2k hash: md5 md5: 845b47360d2fd4129f97753825d748fc.dir size: 23113842 nfiles: 3 - - path: nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_3/CP2KSinglePoint/node-meta.json hash: md5 md5: 2f999355d415f5b584f132c6d9cd52a2 size: 48 - - path: nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 80ba392527cfe3c1385c78fc4efe89af size: 198176 - - path: nodes/AL2_3/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_3/CP2KSinglePoint_1/cp2k hash: md5 md5: 05126fff87b8b8f99fc3e270b560a95d.dir size: 21914164 nfiles: 3 - - path: nodes/AL2_3/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_3/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 2c568b8f68427b61e5f2a289bcb719cf size: 48 - - path: nodes/AL2_4/ASEGeoOpt_2/model_outs + - path: nodes/AL2_4/ASEGeoOpt_1/model_outs hash: md5 md5: 51fff2dc65d086138494ff4ddba57044.dir size: 42933005 nfiles: 5 - - path: nodes/AL2_4/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_4/ASEGeoOpt_1/node-meta.json hash: md5 md5: d5f00ec96ce714b3fc9addd00e005d6e size: 48 - - path: nodes/AL2_4/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_4/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: 6b89ac732be754fd5deacad078d2202c size: 106432 - - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint/atoms.h5 hash: md5 md5: 9fd96127515ee2dfba069096bce96bda size: 656216 - - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_4/CP2KSinglePoint/cp2k hash: md5 md5: 45d8baaeb5278582a64fe2bd2cccfa1e.dir size: 23141995 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint/node-meta.json hash: md5 md5: 400afbef25173eb3c9964f8a5af11dd6 size: 48 - - path: nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 7732bf23f0f9ca15d1076073951936c4 size: 198176 - - path: nodes/AL2_4/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k hash: md5 md5: 4c65d69935debbe96dac3f8c5a1f6300.dir size: 21919434 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json hash: md5 md5: b74f83f949256661c2035cb04b866077 size: 48 - - path: nodes/AL2_5/ASEGeoOpt_2/model_outs + - path: nodes/AL2_5/ASEGeoOpt_1/model_outs hash: md5 md5: f5fb797183a0cfd3e3d0d2b63e248c42.dir size: 42928374 nfiles: 5 - - path: nodes/AL2_5/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_5/ASEGeoOpt_1/node-meta.json hash: md5 md5: e4c3eb82d0437e73051ee8742c6afdca size: 48 - - path: nodes/AL2_5/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: d5ac6e11c149a6788591c20f928cb95a size: 106432 - - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint/atoms.h5 hash: md5 md5: 0359ec43bad975ee7dc19092b959c81c size: 656216 - - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_5/CP2KSinglePoint/cp2k hash: md5 md5: adb7013fc666d59185a6f60c5634674a.dir size: 23113599 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint/node-meta.json hash: md5 md5: 3896fe52c15abe346b49ff23f1bd7ab4 size: 48 - - path: nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 95f0fe27ad8a3e9093ecbc26e9eaec80 size: 198176 - - path: nodes/AL2_5/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k hash: md5 md5: bceb4565a84f6b7f44f02b78d688ba62.dir size: 21904836 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 515cfe90c34f5635b71f57ff5b9e179f size: 48 params: params.yaml: final_MLModel: - jax_enable_x64: true use_energy: true use_forces: true use_stresses: false - config/apax_final.yaml: - data: - batch_size: 8 - scale_method: per_element_force_rms_scale - shift_method: per_element_regression_shift - shift_options: - energy_regularisation: 1.0 - valid_batch_size: 100 - loss: - - name: energy - - name: forces - weight: 4.0 - - name: stress - weight: 0.2 - metrics: - - name: energy - reductions: - - mae - - name: forces - reductions: - - mae - - name: stress - reductions: - - mae - model: - n_basis: 7 - n_radial: 5 - nn: - - 512 - - 512 - r_max: 5.5 - r_min: 0.7 - b_init: zeros - emb_init: uniform - calc_stress: true - use_zbl: true - descriptor_dtype: fp32 - readout_dtype: fp32 - scale_shift_dtype: fp32 - n_epochs: 2048 - optimizer: - opt_name: adam - emb_lr: 0.01 - nn_lr: 0.005 - scale_lr: 0.001 - shift_lr: 0.05 - zbl_lr: 0.001 - seed: 5 - outs: - - path: nodes/final/MLModel/apax_model - hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv - hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json - hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + config/mace.yaml: + E0s: average + batch_size: 4 + clip_grad: 1.0 + correlation: 3 + default_dtype: float32 + ema: true + ema_decay: 0.99 + eval_interval: 1 + forces_weight: 100 + max_L: 1 + max_num_epochs: 1200 + num_channels: 16 + num_cutoff_basis: 5 + num_interactions: 2 + num_radial_basis: 8 + patience: 20 + r_max: 4.5 + seed: 42 + start_swa: 600 + stress_weight: 1.0 + swa: true + valid_batch_size: 6 + outs: + - path: nodes/final/MLModel/model + hash: md5 + md5: 5cd26388b4b64ec373bf78370dee605e.dir + size: 27454604 + nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 66a4548a27b7ed974fed6624b6cfd4fb size: 48 - - path: nodes/final/MLModel/train.log + - path: nodes/final/MLModel/test-data.extxyz hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz + md5: 64202d4a3d596e7f43e8167ea0c37013 + size: 5762003 + - path: nodes/final/MLModel/train-data.extxyz hash: md5 - md5: 62aefae4f1f98b786fd0043520826f43 + md5: 4deac4e2bc7b049de5daebdb315ccfda size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/training.csv hash: md5 - md5: a8f3d00578a4b86fc83b048a1d86dbfb - size: 5762003 + md5: f577ef2732d09ed8837f26f46602f18b + size: 132236 final_BoxScale: cmd: zntrack run ipsuite.nodes.BoxScale --name final_BoxScale deps: - - path: nodes/final/BoxScale_mapping/node-meta.json + - path: nodes/ASEGeoOpt/model_outs hash: md5 - md5: 9ffafdbcab2c5aea9b5712e3144dd2fc - size: 48 - - path: nodes/final/MLModel/apax_model + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/final/MLModel/model hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: 5cd26388b4b64ec373bf78370dee605e.dir + size: 27454604 + nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 66a4548a27b7ed974fed6624b6cfd4fb size: 48 - - path: nodes/final/MLModel/train.log - hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz - hash: md5 - md5: 62aefae4f1f98b786fd0043520826f43 - size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/test-data.extxyz hash: md5 - md5: a8f3d00578a4b86fc83b048a1d86dbfb + md5: 64202d4a3d596e7f43e8167ea0c37013 size: 5762003 - - path: nodes/volume_scan/ASEMD/metrics_dict.csv - hash: md5 - md5: 84d946abeae8d6397139cd9fca245913 - size: 10527 - - path: nodes/volume_scan/ASEMD/model + - path: nodes/final/MLModel/train-data.extxyz hash: md5 - md5: 64586897446153f477c052dd0e2579ad.dir - size: 11 - nfiles: 1 - - path: nodes/volume_scan/ASEMD/node-meta.json - hash: md5 - md5: 02523d5bf4b9e243cccec0f905c6bd37 - size: 48 - - path: nodes/volume_scan/ASEMD/steps_before_stopping.json - hash: md5 - md5: 6bb61e3b7bce0931da574d19d1d82c88 - size: 2 - - path: nodes/volume_scan/ASEMD/trajectory.h5 - hash: md5 - md5: d89e91d7c8372f173b0297fb5e2d6cf2 - size: 10251752 - - path: nodes/volume_scan/ASEMD/velocities_cache.json + md5: 4deac4e2bc7b049de5daebdb315ccfda + size: 18864393 + - path: nodes/final/MLModel/training.csv hash: md5 - md5: 899fb4c51d0d5a1f6794680c0815d7e9 - size: 6 + md5: f577ef2732d09ed8837f26f46602f18b + size: 132236 params: params.yaml: final_BoxScale: data_id: -1 - num: 50 + num: 100 start: 0.9 - stop: 1.7 + stop: 2.0 + final_BoxScale+mapping: + frozen: false outs: - path: nodes/final/BoxScale/atoms.h5 hash: md5 - md5: 289cab053a5a9eb72e55eba6c44f577c - size: 1633472 + md5: 16b0c28b73d4d6540b5015c37089602b + size: 2199840 - path: nodes/final/BoxScale/energies.csv hash: md5 - md5: 114ef29364c2dd3fe8082ff3a75ba991 - size: 2022 + md5: d6b159abddb5c94cf27510aa9e9b10d4 + size: 3530 - path: nodes/final/BoxScale/energy.png hash: md5 - md5: 1310c235e90d99ad67ad4e66bc8668b4 - size: 26394 + md5: 49ef469bc1130cf77c2304eb9a47ccae + size: 24282 - path: nodes/final/BoxScale/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -10609,218 +10553,210 @@ stages: nfiles: 1 - path: nodes/final/BoxScale/node-meta.json hash: md5 - md5: 0707a8cb404d1e428a12f9a02a666e3e + md5: c7afc673e234ae1ec0fe3a3e5702bd5e size: 48 final_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: - - path: nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: e20d91c6694397081f24a41761f45fd5 size: 198176 - - path: nodes/AL2_2/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_2/CP2KSinglePoint_1/cp2k hash: md5 md5: 7b301ecfe32366e09c3211de4ab47c97.dir size: 21896712 nfiles: 3 - - path: nodes/AL2_2/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_2/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 1325e74d56c131396083d3b48a28e860 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/node-meta.json + - path: nodes/AL2_2/ConfigurationSelection_1/node-meta.json hash: md5 md5: 8ec4bc4560aa31731b75be1fd7dd65e7 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json + - path: nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json hash: md5 - md5: 8d1495b6f77cfc130be96dd5ea945438 + md5: 1955e8698196c9513df86ab86c35659e size: 1391 - - path: nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 80ba392527cfe3c1385c78fc4efe89af size: 198176 - - path: nodes/AL2_3/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_3/CP2KSinglePoint_1/cp2k hash: md5 md5: 05126fff87b8b8f99fc3e270b560a95d.dir size: 21914164 nfiles: 3 - - path: nodes/AL2_3/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_3/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 2c568b8f68427b61e5f2a289bcb719cf size: 48 - - path: nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 7732bf23f0f9ca15d1076073951936c4 size: 198176 - - path: nodes/AL2_4/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k hash: md5 md5: 4c65d69935debbe96dac3f8c5a1f6300.dir size: 21919434 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json hash: md5 md5: b74f83f949256661c2035cb04b866077 size: 48 - - path: nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 95f0fe27ad8a3e9093ecbc26e9eaec80 size: 198176 - - path: nodes/AL2_5/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k hash: md5 md5: bceb4565a84f6b7f44f02b78d688ba62.dir size: 21904836 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 515cfe90c34f5635b71f57ff5b9e179f size: 48 - - path: nodes/final/MLModel/apax_model - hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv - hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json + - path: nodes/final/MLModel/model hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: 5cd26388b4b64ec373bf78370dee605e.dir + size: 27454604 + nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 66a4548a27b7ed974fed6624b6cfd4fb size: 48 - - path: nodes/final/MLModel/train.log + - path: nodes/final/MLModel/test-data.extxyz hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz + md5: 64202d4a3d596e7f43e8167ea0c37013 + size: 5762003 + - path: nodes/final/MLModel/train-data.extxyz hash: md5 - md5: 62aefae4f1f98b786fd0043520826f43 + md5: 4deac4e2bc7b049de5daebdb315ccfda size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/training.csv hash: md5 - md5: a8f3d00578a4b86fc83b048a1d86dbfb - size: 5762003 + md5: f577ef2732d09ed8837f26f46602f18b + size: 132236 outs: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 - size: 2364688 + md5: 409c6119a12408ba11ffe557b5461acc + size: 2370680 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: 46aab419a4644d0a634e8e63117cd916 size: 48 final_ForceDecomposition: cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition deps: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 - size: 2364688 + md5: 409c6119a12408ba11ffe557b5461acc + size: 2370680 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: 46aab419a4644d0a634e8e63117cd916 size: 48 outs: - path: nodes/final/ForceDecomposition/histogram.png hash: md5 - md5: 040028d00661e8b002251db4be01353c - size: 122751 + md5: 2369bafe7bdc2f7b8bd93a5ac958dd3c + size: 124275 - path: nodes/final/ForceDecomposition/node-meta.json hash: md5 - md5: c6a9266fb8760601c6a4e6b66f8552bf + md5: 323e5420ec8c7b08f74489fcdaf99f2e size: 48 - path: nodes/final/ForceDecomposition/rot_force.png hash: md5 - md5: 5b4278ca070ad98613d90612b01d204b - size: 55711 + md5: c528d52c7623e985a79d6bc7687fb173 + size: 55644 - path: nodes/final/ForceDecomposition/rot_forces.json hash: md5 - md5: 6c65883e969a12eb7f993e42e2bc086e + md5: 89b3ca7c513904928777cb3059d40aee size: 190 - path: nodes/final/ForceDecomposition/trans_force.png hash: md5 - md5: b51a465bdf5e6f913eb5d3e980ca0aaf - size: 59718 + md5: 5fbf730090b9b972d22c29eabfc28bbb + size: 59625 - path: nodes/final/ForceDecomposition/trans_forces.json hash: md5 - md5: 0e333a7e9cb8d396c15007d8639bdd2d - size: 187 + md5: f480f15e005244cf64556243492ca50d + size: 191 - path: nodes/final/ForceDecomposition/vib_force.png hash: md5 - md5: 642792745bde3b3a8ca74b8ea8e6b295 - size: 87892 + md5: 267d352f755541fc6cd490100c966a96 + size: 84683 - path: nodes/final/ForceDecomposition/vib_forces.json hash: md5 - md5: cd5f907142af6f5272428a4617fcbc4c - size: 190 + md5: 8c19bcfc36313cb1c3076257a926d77d + size: 189 - path: nodes/final/ForceDecomposition/wasserstein_distance.json hash: md5 - md5: b1e514c79a2ce873f85705818c7d36f5 - size: 552 + md5: 0d3ccad7040e78fb45df3ade2d24af6a + size: 549 final_PredictionMetrics: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics deps: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 - size: 2364688 + md5: 409c6119a12408ba11ffe557b5461acc + size: 2370680 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: 46aab419a4644d0a634e8e63117cd916 size: 48 outs: - path: nodes/final/PredictionMetrics/deviat_stress.json hash: md5 - md5: 77afdac9259ae17a1c7ff253838257db - size: 210 + md5: 27ffb68fcb3f7bcdc01733dc9bc11594 + size: 207 - path: nodes/final/PredictionMetrics/energy.json hash: md5 - md5: 25c0cde951b3ccbb0eec7db6d8548af0 - size: 189 + md5: afdb9a5256e5c402b93370a3cd9152f1 + size: 193 - path: nodes/final/PredictionMetrics/energy_df.csv hash: md5 - md5: 63f8c10bfbe5e0e654d44e1f77602245 - size: 4492 + md5: a93b758eba0578bad3c0a4965b0e95a2 + size: 4446 - path: nodes/final/PredictionMetrics/forces.json hash: md5 - md5: c31badbc8e7f4e839cdbf7b4f750d6e4 + md5: 5ddbcd2fb47598b2941ba8d6809d7163 size: 191 - path: nodes/final/PredictionMetrics/forces_df.csv hash: md5 - md5: a9b3da9bcf7d8b6e97f2d69f8290b2bc - size: 5998487 + md5: 188779d9c95b7c80a87d4216e2a7da36 + size: 5998074 - path: nodes/final/PredictionMetrics/hydro_stress.json hash: md5 - md5: e4043b7e695bb1041cef69bb8eda781d - size: 206 + md5: ecc289ce50aab7439d32966e5644e7a5 + size: 210 - path: nodes/final/PredictionMetrics/node-meta.json hash: md5 - md5: 7c861115cec3d0f038ebacff81e7095d + md5: ffc67c6088e3568fe2083a2232069600 size: 48 - path: nodes/final/PredictionMetrics/plots hash: md5 - md5: 0a790eb2c319a87c116c88ac80691127.dir - size: 328653 + md5: e838a249bcd89d49c3d0369c85a79016.dir + size: 313099 nfiles: 5 - path: nodes/final/PredictionMetrics/stress.json hash: md5 - md5: f88dabe00ea515610c04d9f081ea5432 - size: 207 + md5: 9722c03f496fa4a2a5c3f87b7828ccbf + size: 208 - path: nodes/final/PredictionMetrics/stress_deviatoric_df.csv hash: md5 - md5: d59640d58210bd8385d2eabd225b34e3 - size: 44359 + md5: 2faaac7992bd6d0e7bdac1fe681caf6c + size: 44348 - path: nodes/final/PredictionMetrics/stress_df.csv hash: md5 - md5: 64d6be4eb3850b8dcc5455f87e88b3c5 - size: 43315 + md5: de06f454fdf0fe04a94751eb48572602 + size: 43289 - path: nodes/final/PredictionMetrics/stress_hydrostatic_df.csv hash: md5 - md5: 09774f25e65fce122d04c7321fd7e692 - size: 4872 + md5: 5e4b6fc05f7f27923fe8bac94f60936f + size: 4875 bootstrap_1_ASEMD_checker_list_0: cmd: zntrack run ipsuite.nodes.ThresholdCheck --name bootstrap_1_ASEMD_checker_list_0 --meta-only diff --git a/dvc.yaml b/dvc.yaml index fa832dc..5f8fbda 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -155,6 +155,18 @@ plots: x_label: epochs y: val_loss y_label: validation loss +- nodes/final/MLModel/training.csv: + template: dvc_plots/templates/y_log.json + x: epoch + y: + - loss + - rmse_e_per_atom + - rmse_f +- nodes/final/BoxScale/energies.csv: + x: x + x_label: Scale factor of the initial cell + y: y + y_label: predicted energy stages: AL2_0_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_0_ASEGeoOpt @@ -253,7 +265,7 @@ stages: - nodes/AL2_0/CP2KSinglePoint/atoms.h5 - nodes/AL2_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_0_CP2KSinglePoint_1 deps: @@ -272,7 +284,7 @@ stages: - nodes/AL2_0/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_0_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_0_ConfigurationSelection deps: @@ -373,7 +385,7 @@ stages: - nodes/AL2_0/MLModel/val_atoms.extxyz params: - AL2_0_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_0_MLModel_1 deps: @@ -440,7 +452,7 @@ stages: - nodes/AL2_0/MLModel_1/val_atoms.extxyz params: - AL2_0_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL2_1_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_1_ASEGeoOpt deps: @@ -538,7 +550,7 @@ stages: - nodes/AL2_1/CP2KSinglePoint/atoms.h5 - nodes/AL2_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_1_CP2KSinglePoint_1 deps: @@ -557,7 +569,7 @@ stages: - nodes/AL2_1/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_1_ConfigurationSelection deps: @@ -667,7 +679,7 @@ stages: - nodes/AL2_1/MLModel/val_atoms.extxyz params: - AL2_1_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_1_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_1_MLModel_1 deps: @@ -743,7 +755,7 @@ stages: - nodes/AL2_1/MLModel_1/val_atoms.extxyz params: - AL2_1_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL2_2_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_2_ASEGeoOpt deps: @@ -837,7 +849,7 @@ stages: - nodes/AL2_2/CP2KSinglePoint/atoms.h5 - nodes/AL2_2/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_2_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_2_CP2KSinglePoint_1 deps: @@ -853,7 +865,7 @@ stages: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_2_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_2_ConfigurationSelection deps: @@ -1007,7 +1019,7 @@ stages: - nodes/AL2_2/MLModel/val_atoms.extxyz params: - AL2_2_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_2_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_2_MLModel_1 deps: @@ -1028,7 +1040,7 @@ stages: - nodes/AL2_2/MLModel_1/val_atoms.extxyz params: - AL2_2_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL2_3_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_3_ASEGeoOpt deps: @@ -1119,7 +1131,7 @@ stages: - nodes/AL2_3/CP2KSinglePoint/atoms.h5 - nodes/AL2_3/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_3_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_3_CP2KSinglePoint_1 deps: @@ -1135,7 +1147,7 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_3_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_3_ConfigurationSelection deps: @@ -1208,7 +1220,7 @@ stages: - nodes/AL2_3/MLModel/val_atoms.extxyz params: - AL2_3_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_3_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_3_MLModel_1 deps: @@ -1238,7 +1250,7 @@ stages: - nodes/AL2_3/MLModel_1/val_atoms.extxyz params: - AL2_3_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL2_4_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_4_ASEGeoOpt deps: @@ -1329,7 +1341,7 @@ stages: - nodes/AL2_4/CP2KSinglePoint/atoms.h5 - nodes/AL2_4/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_4_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_4_CP2KSinglePoint_1 deps: @@ -1345,7 +1357,7 @@ stages: - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_4_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_4_ConfigurationSelection deps: @@ -1427,7 +1439,7 @@ stages: - nodes/AL2_4/MLModel/val_atoms.extxyz params: - AL2_4_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_4_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_4_MLModel_1 deps: @@ -1466,7 +1478,157 @@ stages: - nodes/AL2_4/MLModel_1/val_atoms.extxyz params: - AL2_4_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null + AL2_5_ASEGeoOpt: + cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt + deps: + - nodes/AL2_4/ConfigurationSelection/node-meta.json + - nodes/AL2_4/ConfigurationSelection/selected_configurations.json + - nodes/AL2_5/ApaxEnsemble/node-meta.json + metrics: + - nodes/AL2_5/ASEGeoOpt/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ASEGeoOpt/model_outs + - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + params: + - AL2_5_ASEGeoOpt + - AL2_5_ASEGeoOpt+checker_list+0 + AL2_5_ASEGeoOpt_1: + cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt_1 + deps: + - nodes/AL2_5/ASEGeoOpt/model_outs + - nodes/AL2_5/ASEGeoOpt/node-meta.json + - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + metrics: + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + params: + - AL2_5_ASEGeoOpt_1 + AL2_5_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_5_ASEMD + deps: + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_5/ApaxEnsemble/node-meta.json + metrics: + - nodes/AL2_5/ASEMD/node-meta.json: + cache: false + - nodes/AL2_5/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/AL2_5/ASEMD/metrics_dict.csv + - nodes/AL2_5/ASEMD/model + - nodes/AL2_5/ASEMD/trajectory.h5 + params: + - AL2_5_ASEMD + - AL2_5_ASEMD+checker_list+0 + - AL2_5_ASEMD+modifier+0 + - AL2_5_ASEMD+modifier+1 + - AL2_5_ASEMD+thermostat + AL2_5_ApaxEnsemble: + cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_5_ApaxEnsemble + deps: + - nodes/AL2_5/MLModel/apax_model + - nodes/AL2_5/MLModel/log.csv + - nodes/AL2_5/MLModel/metrics.json + - nodes/AL2_5/MLModel/node-meta.json + - nodes/AL2_5/MLModel/train.log + - nodes/AL2_5/MLModel/train_atoms.extxyz + - nodes/AL2_5/MLModel/val_atoms.extxyz + - nodes/AL2_5/MLModel_1/apax_model + - nodes/AL2_5/MLModel_1/log.csv + - nodes/AL2_5/MLModel_1/metrics.json + - nodes/AL2_5/MLModel_1/node-meta.json + - nodes/AL2_5/MLModel_1/train.log + - nodes/AL2_5/MLModel_1/train_atoms.extxyz + - nodes/AL2_5/MLModel_1/val_atoms.extxyz + metrics: + - nodes/AL2_5/ApaxEnsemble/node-meta.json: + cache: false + AL2_5_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + metrics: + - nodes/AL2_5/CP2KSinglePoint/node-meta.json: + cache: false + outs: + - nodes/AL2_5/CP2KSinglePoint/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint/cp2k + params: + - cp2k.yaml: null + AL2_5_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/AL2_5/ConfigurationSelection_2/node-meta.json + - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + metrics: + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + params: + - cp2k.yaml: null + AL2_5_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection + deps: + - nodes/AL2_5/ASEMD/metrics_dict.csv + - nodes/AL2_5/ASEMD/model + - nodes/AL2_5/ASEMD/node-meta.json + - nodes/AL2_5/ASEMD/steps_before_stopping.json + - nodes/AL2_5/ASEMD/trajectory.h5 + metrics: + - nodes/AL2_5/ConfigurationSelection/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + params: + - AL2_5_ConfigurationSelection + AL2_5_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_5_ConfigurationSelection_1 + deps: + - nodes/AL2_5/ConfigurationSelection/node-meta.json + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + metrics: + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + params: + - AL2_5_ConfigurationSelection_1 + AL2_5_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_5_ConfigurationSelection_2 + deps: + - nodes/AL2_5/ConfigurationSelection/node-meta.json + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + metrics: + - nodes/AL2_5/ConfigurationSelection_2/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + params: + - AL2_5_ConfigurationSelection_2 AL2_5_MLModel: cmd: zntrack run ipsuite.nodes.Apax --name AL2_5_MLModel deps: @@ -1514,7 +1676,7 @@ stages: - nodes/AL2_5/MLModel/val_atoms.extxyz params: - AL2_5_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_5_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_5_MLModel_1 deps: @@ -1562,7 +1724,7 @@ stages: - nodes/AL2_5/MLModel_1/val_atoms.extxyz params: - AL2_5_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL_0_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_0_ASEMD deps: @@ -1603,7 +1765,7 @@ stages: - nodes/AL_0/CP2KSinglePoint/atoms.h5 - nodes/AL_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_0_CP2KSinglePoint_1 deps: @@ -1622,7 +1784,7 @@ stages: - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - nodes/AL_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_0_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_0_ConfigurationSelection deps: @@ -1733,7 +1895,7 @@ stages: - nodes/AL_0/MLModel/val_atoms.extxyz params: - AL_0_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_0_MLModel_1 deps: @@ -1752,7 +1914,7 @@ stages: - nodes/AL_0/MLModel_1/val_atoms.extxyz params: - AL_0_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_1_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_1_ASEMD deps: @@ -1793,7 +1955,7 @@ stages: - nodes/AL_1/CP2KSinglePoint/atoms.h5 - nodes/AL_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_1_CP2KSinglePoint_1 deps: @@ -1812,7 +1974,7 @@ stages: - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - nodes/AL_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_1_ConfigurationSelection deps: @@ -1929,7 +2091,7 @@ stages: - nodes/AL_1/MLModel/val_atoms.extxyz params: - AL_1_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_1_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_1_MLModel_1 deps: @@ -1954,7 +2116,7 @@ stages: - nodes/AL_1/MLModel_1/val_atoms.extxyz params: - AL_1_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_2_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_2_ASEMD deps: @@ -1995,7 +2157,7 @@ stages: - nodes/AL_2/CP2KSinglePoint/atoms.h5 - nodes/AL_2/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_2_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_2_CP2KSinglePoint_1 deps: @@ -2014,7 +2176,7 @@ stages: - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL_2/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_2_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_2_ConfigurationSelection deps: @@ -2137,7 +2299,7 @@ stages: - nodes/AL_2/MLModel/val_atoms.extxyz params: - AL_2_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_2_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_2_MLModel_1 deps: @@ -2168,7 +2330,7 @@ stages: - nodes/AL_2/MLModel_1/val_atoms.extxyz params: - AL_2_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_3_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_3_ASEMD deps: @@ -2209,7 +2371,7 @@ stages: - nodes/AL_3/CP2KSinglePoint/atoms.h5 - nodes/AL_3/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_3_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_3_CP2KSinglePoint_1 deps: @@ -2228,7 +2390,7 @@ stages: - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL_3/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_3_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_3_ConfigurationSelection deps: @@ -2357,7 +2519,7 @@ stages: - nodes/AL_3/MLModel/val_atoms.extxyz params: - AL_3_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_3_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_3_MLModel_1 deps: @@ -2394,7 +2556,7 @@ stages: - nodes/AL_3/MLModel_1/val_atoms.extxyz params: - AL_3_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_4_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_4_ASEMD deps: @@ -2435,7 +2597,7 @@ stages: - nodes/AL_4/CP2KSinglePoint/atoms.h5 - nodes/AL_4/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_4_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_4_CP2KSinglePoint_1 deps: @@ -2454,7 +2616,7 @@ stages: - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL_4/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_4_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_4_ConfigurationSelection deps: @@ -2589,7 +2751,7 @@ stages: - nodes/AL_4/MLModel/val_atoms.extxyz params: - AL_4_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_4_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_4_MLModel_1 deps: @@ -2632,7 +2794,7 @@ stages: - nodes/AL_4/MLModel_1/val_atoms.extxyz params: - AL_4_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_5_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_5_ASEMD deps: @@ -2673,7 +2835,7 @@ stages: - nodes/AL_5/CP2KSinglePoint/atoms.h5 - nodes/AL_5/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_5_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_5_CP2KSinglePoint_1 deps: @@ -2692,7 +2854,7 @@ stages: - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL_5/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_5_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_5_ConfigurationSelection deps: @@ -2833,7 +2995,7 @@ stages: - nodes/AL_5/MLModel/val_atoms.extxyz params: - AL_5_MLModel - - config/apax_3.yaml: + - config/apax_3.yaml: null AL_5_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_5_MLModel_1 deps: @@ -2882,7 +3044,7 @@ stages: - nodes/AL_5/MLModel_1/val_atoms.extxyz params: - AL_5_MLModel_1 - - config/apax_4.yaml: + - config/apax_4.yaml: null ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ASEGeoOpt deps: @@ -2916,7 +3078,7 @@ stages: - nodes/CP2KSinglePoint/atoms.h5 - nodes/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null ConfigurationSelection: cmd: zntrack run ipsuite.nodes.RandomSelection --name ConfigurationSelection deps: @@ -2976,7 +3138,7 @@ stages: - nodes/bootstrap_0/CP2KSinglePoint/atoms.h5 - nodes/bootstrap_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_0_CP2KSinglePoint_1 deps: @@ -2999,7 +3161,7 @@ stages: - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_0_EnsembleModel: cmd: zntrack run ipsuite.nodes.EnsembleModel --name bootstrap_0_EnsembleModel deps: @@ -3082,7 +3244,7 @@ stages: - nodes/bootstrap_0/MLModel/val_atoms.extxyz params: - bootstrap_0_MLModel - - config/apax_3.yaml: + - config/apax_3.yaml: null bootstrap_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name bootstrap_0_MLModel_1 deps: @@ -3143,7 +3305,7 @@ stages: - nodes/bootstrap_0/MLModel_1/val_atoms.extxyz params: - bootstrap_0_MLModel_1 - - config/apax_4.yaml: + - config/apax_4.yaml: null bootstrap_0_RotateMolecules: cmd: zntrack run ipsuite.nodes.RotateMolecules --name bootstrap_0_RotateMolecules deps: @@ -3244,7 +3406,7 @@ stages: - nodes/bootstrap_1/CP2KSinglePoint/atoms.h5 - nodes/bootstrap_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_1_CP2KSinglePoint_1 deps: @@ -3263,7 +3425,7 @@ stages: - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name bootstrap_1_ConfigurationSelection deps: @@ -3305,313 +3467,548 @@ stages: - nodes/bootstrap_1/ConfigurationSelection_2/selected_configurations.json params: - bootstrap_1_ConfigurationSelection_2 - volume_scan_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name volume_scan_ASEMD + evaluation_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale deps: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/AL_0/EnsembleModel/node-meta.json + - nodes/AL_0/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/volume_scan/ASEMD/node-meta.json: - cache: false - - nodes/volume_scan/ASEMD/steps_before_stopping.json: + - nodes/evaluation/BoxScale/node-meta.json: cache: false outs: + - nodes/evaluation/BoxScale/atoms.h5 + - nodes/evaluation/BoxScale/energies.csv + - nodes/evaluation/BoxScale/energy.png + - nodes/evaluation/BoxScale/model + params: + - evaluation_BoxScale + - evaluation_BoxScale+mapping + evaluation_BoxScale_1: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_1 + deps: + - nodes/AL_1/EnsembleModel/node-meta.json + - nodes/AL_1/EnsembleModel/uuid.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_1/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_1/atoms.h5 + - nodes/evaluation/BoxScale_1/energies.csv + - nodes/evaluation/BoxScale_1/energy.png + - nodes/evaluation/BoxScale_1/model params: - - volume_scan_ASEMD - - volume_scan_ASEMD+checker_list+0 - - volume_scan_ASEMD+thermostat - volume_scan_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name volume_scan_BoxScale + - evaluation_BoxScale_1 + - evaluation_BoxScale_1+mapping + evaluation_BoxScale_10: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_10 deps: - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/AL2_3/ApaxEnsemble/node-meta.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model - nodes/volume_scan/ASEMD/node-meta.json - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/volume_scan/BoxScale/node-meta.json: + - nodes/evaluation/BoxScale_10/node-meta.json: cache: false outs: - - nodes/volume_scan/BoxScale/atoms.h5 - - nodes/volume_scan/BoxScale/energies.csv - - nodes/volume_scan/BoxScale/energy.png - - nodes/volume_scan/BoxScale/model + - nodes/evaluation/BoxScale_10/atoms.h5 + - nodes/evaluation/BoxScale_10/energies.csv + - nodes/evaluation/BoxScale_10/energy.png + - nodes/evaluation/BoxScale_10/model params: - - volume_scan_BoxScale - - volume_scan_BoxScale+mapping - volume_scan_CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name volume_scan_CP2KSinglePoint + - evaluation_BoxScale_10 + - evaluation_BoxScale_10+mapping + evaluation_BoxScale_11: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_11 deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - - nodes/volume_scan/BoxScale/atoms.h5 - - nodes/volume_scan/BoxScale/energies.csv - - nodes/volume_scan/BoxScale/energy.png - - nodes/volume_scan/BoxScale/model - - nodes/volume_scan/BoxScale/node-meta.json + - nodes/AL2_4/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/volume_scan/CP2KSinglePoint/node-meta.json: + - nodes/evaluation/BoxScale_11/node-meta.json: cache: false outs: - - nodes/volume_scan/CP2KSinglePoint/atoms.h5 - - nodes/volume_scan/CP2KSinglePoint/cp2k + - nodes/evaluation/BoxScale_11/atoms.h5 + - nodes/evaluation/BoxScale_11/energies.csv + - nodes/evaluation/BoxScale_11/energy.png + - nodes/evaluation/BoxScale_11/model params: - - cp2k.yaml: - AL2_5_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_5_ApaxEnsemble + - evaluation_BoxScale_11 + - evaluation_BoxScale_11+mapping + evaluation_BoxScale_12: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_12 deps: - - nodes/AL2_5/MLModel/apax_model - - nodes/AL2_5/MLModel/log.csv - - nodes/AL2_5/MLModel/metrics.json - - nodes/AL2_5/MLModel/node-meta.json - - nodes/AL2_5/MLModel/train.log - - nodes/AL2_5/MLModel/train_atoms.extxyz - - nodes/AL2_5/MLModel/val_atoms.extxyz - - nodes/AL2_5/MLModel_1/apax_model - - nodes/AL2_5/MLModel_1/log.csv - - nodes/AL2_5/MLModel_1/metrics.json - - nodes/AL2_5/MLModel_1/node-meta.json - - nodes/AL2_5/MLModel_1/train.log - - nodes/AL2_5/MLModel_1/train_atoms.extxyz - - nodes/AL2_5/MLModel_1/val_atoms.extxyz + - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ApaxEnsemble/node-meta.json: + - nodes/evaluation/BoxScale_12/node-meta.json: cache: false - AL2_5_ASEGeoOpt: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt + outs: + - nodes/evaluation/BoxScale_12/atoms.h5 + - nodes/evaluation/BoxScale_12/energies.csv + - nodes/evaluation/BoxScale_12/energy.png + - nodes/evaluation/BoxScale_12/model + params: + - evaluation_BoxScale_12 + - evaluation_BoxScale_12+mapping + evaluation_BoxScale_2: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_2 deps: - - nodes/AL2_4/ConfigurationSelection/node-meta.json - - nodes/AL2_4/ConfigurationSelection/selected_configurations.json - - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/AL_2/EnsembleModel/node-meta.json + - nodes/AL_2/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_2/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_2/atoms.h5 + - nodes/evaluation/BoxScale_2/energies.csv + - nodes/evaluation/BoxScale_2/energy.png + - nodes/evaluation/BoxScale_2/model params: - - AL2_5_ASEGeoOpt - - AL2_5_ASEGeoOpt+checker_list+0 + - evaluation_BoxScale_2 + - evaluation_BoxScale_2+mapping + evaluation_BoxScale_3: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_3 + deps: + - nodes/AL_3/EnsembleModel/node-meta.json + - nodes/AL_3/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_3/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEGeoOpt/model_outs - - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + - nodes/evaluation/BoxScale_3/atoms.h5 + - nodes/evaluation/BoxScale_3/energies.csv + - nodes/evaluation/BoxScale_3/energy.png + - nodes/evaluation/BoxScale_3/model + params: + - evaluation_BoxScale_3 + - evaluation_BoxScale_3+mapping + evaluation_BoxScale_4: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_4 + deps: + - nodes/AL_4/EnsembleModel/node-meta.json + - nodes/AL_4/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ASEGeoOpt/node-meta.json: + - nodes/evaluation/BoxScale_4/node-meta.json: cache: false - AL2_5_ASEGeoOpt_1: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt_1 + outs: + - nodes/evaluation/BoxScale_4/atoms.h5 + - nodes/evaluation/BoxScale_4/energies.csv + - nodes/evaluation/BoxScale_4/energy.png + - nodes/evaluation/BoxScale_4/model + params: + - evaluation_BoxScale_4 + - evaluation_BoxScale_4+mapping + evaluation_BoxScale_5: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_5 deps: - - nodes/AL2_5/ASEGeoOpt/model_outs - - nodes/AL2_5/ASEGeoOpt/node-meta.json - - nodes/AL2_5/ASEGeoOpt/trajectory.h5 - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json + - nodes/AL_5/EnsembleModel/node-meta.json + - nodes/AL_5/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_5/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_5/atoms.h5 + - nodes/evaluation/BoxScale_5/energies.csv + - nodes/evaluation/BoxScale_5/energy.png + - nodes/evaluation/BoxScale_5/model params: - - AL2_5_ASEGeoOpt_1 + - evaluation_BoxScale_5 + - evaluation_BoxScale_5+mapping + evaluation_BoxScale_6: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_6 + deps: + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_6/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEGeoOpt_1/model_outs - - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/evaluation/BoxScale_6/atoms.h5 + - nodes/evaluation/BoxScale_6/energies.csv + - nodes/evaluation/BoxScale_6/energy.png + - nodes/evaluation/BoxScale_6/model + params: + - evaluation_BoxScale_6 + - evaluation_BoxScale_6+mapping + evaluation_BoxScale_7: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_7 + deps: + - nodes/AL2_0/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ASEGeoOpt_1/node-meta.json: + - nodes/evaluation/BoxScale_7/node-meta.json: cache: false - AL2_5_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_5_ASEMD + outs: + - nodes/evaluation/BoxScale_7/atoms.h5 + - nodes/evaluation/BoxScale_7/energies.csv + - nodes/evaluation/BoxScale_7/energy.png + - nodes/evaluation/BoxScale_7/model + params: + - evaluation_BoxScale_7 + - evaluation_BoxScale_7+mapping + evaluation_BoxScale_8: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_8 deps: - - nodes/AL2_5/ASEGeoOpt_1/model_outs - - nodes/AL2_5/ASEGeoOpt_1/node-meta.json - - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 - - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_8/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_8/atoms.h5 + - nodes/evaluation/BoxScale_8/energies.csv + - nodes/evaluation/BoxScale_8/energy.png + - nodes/evaluation/BoxScale_8/model params: - - AL2_5_ASEMD - - AL2_5_ASEMD+checker_list+0 - - AL2_5_ASEMD+modifier+0 - - AL2_5_ASEMD+modifier+1 - - AL2_5_ASEMD+thermostat + - evaluation_BoxScale_8 + - evaluation_BoxScale_8+mapping + evaluation_BoxScale_9: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_9 + deps: + - nodes/AL2_2/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_9/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEMD/metrics_dict.csv - - nodes/AL2_5/ASEMD/model - - nodes/AL2_5/ASEMD/trajectory.h5 + - nodes/evaluation/BoxScale_9/atoms.h5 + - nodes/evaluation/BoxScale_9/energies.csv + - nodes/evaluation/BoxScale_9/energy.png + - nodes/evaluation/BoxScale_9/model + params: + - evaluation_BoxScale_9 + - evaluation_BoxScale_9+mapping + evaluation_ForceDecomposition: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition + deps: + - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/Prediction/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition/histogram.png + - nodes/evaluation/ForceDecomposition/rot_force.png + - nodes/evaluation/ForceDecomposition/trans_force.png + - nodes/evaluation/ForceDecomposition/vib_force.png + evaluation_ForceDecomposition_1: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_1 + deps: + - nodes/evaluation/Prediction_1/atoms.h5 + - nodes/evaluation/Prediction_1/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_1/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_1/histogram.png + - nodes/evaluation/ForceDecomposition_1/rot_force.png + - nodes/evaluation/ForceDecomposition_1/trans_force.png + - nodes/evaluation/ForceDecomposition_1/vib_force.png + evaluation_ForceDecomposition_10: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_10 + deps: + - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/evaluation/Prediction_10/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_10/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_10/histogram.png + - nodes/evaluation/ForceDecomposition_10/rot_force.png + - nodes/evaluation/ForceDecomposition_10/trans_force.png + - nodes/evaluation/ForceDecomposition_10/vib_force.png + evaluation_ForceDecomposition_11: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_11 + deps: + - nodes/evaluation/Prediction_11/atoms.h5 + - nodes/evaluation/Prediction_11/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_11/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_11/histogram.png + - nodes/evaluation/ForceDecomposition_11/rot_force.png + - nodes/evaluation/ForceDecomposition_11/trans_force.png + - nodes/evaluation/ForceDecomposition_11/vib_force.png + evaluation_ForceDecomposition_12: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_12 + deps: + - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/evaluation/Prediction_12/node-meta.json metrics: - - nodes/AL2_5/ASEMD/node-meta.json: + - nodes/evaluation/ForceDecomposition_12/node-meta.json: cache: false - - nodes/AL2_5/ASEMD/steps_before_stopping.json: + - nodes/evaluation/ForceDecomposition_12/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/wasserstein_distance.json: cache: false - AL2_5_ConfigurationSelection: - cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection - deps: - - nodes/AL2_5/ASEMD/metrics_dict.csv - - nodes/AL2_5/ASEMD/model - - nodes/AL2_5/ASEMD/node-meta.json - - nodes/AL2_5/ASEMD/steps_before_stopping.json - - nodes/AL2_5/ASEMD/trajectory.h5 - params: - - AL2_5_ConfigurationSelection outs: - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + - nodes/evaluation/ForceDecomposition_12/histogram.png + - nodes/evaluation/ForceDecomposition_12/rot_force.png + - nodes/evaluation/ForceDecomposition_12/trans_force.png + - nodes/evaluation/ForceDecomposition_12/vib_force.png + evaluation_ForceDecomposition_2: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_2 + deps: + - nodes/evaluation/Prediction_2/atoms.h5 + - nodes/evaluation/Prediction_2/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection/node-meta.json: + - nodes/evaluation/ForceDecomposition_2/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json: cache: false - AL2_5_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_5_ConfigurationSelection_1 - deps: - - nodes/AL2_5/ConfigurationSelection/node-meta.json - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json - params: - - AL2_5_ConfigurationSelection_1 outs: - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png + - nodes/evaluation/ForceDecomposition_2/histogram.png + - nodes/evaluation/ForceDecomposition_2/rot_force.png + - nodes/evaluation/ForceDecomposition_2/trans_force.png + - nodes/evaluation/ForceDecomposition_2/vib_force.png + evaluation_ForceDecomposition_3: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_3 + deps: + - nodes/evaluation/Prediction_3/atoms.h5 + - nodes/evaluation/Prediction_3/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json: + - nodes/evaluation/ForceDecomposition_3/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json: cache: false - AL2_5_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_5_ConfigurationSelection_2 - deps: - - nodes/AL2_5/ConfigurationSelection/node-meta.json - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png - params: - - AL2_5_ConfigurationSelection_2 outs: - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + - nodes/evaluation/ForceDecomposition_3/histogram.png + - nodes/evaluation/ForceDecomposition_3/rot_force.png + - nodes/evaluation/ForceDecomposition_3/trans_force.png + - nodes/evaluation/ForceDecomposition_3/vib_force.png + evaluation_ForceDecomposition_4: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_4 + deps: + - nodes/evaluation/Prediction_4/atoms.h5 + - nodes/evaluation/Prediction_4/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json: + - nodes/evaluation/ForceDecomposition_4/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json: cache: false - AL2_5_CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png - params: - - cp2k.yaml: outs: - - nodes/AL2_5/CP2KSinglePoint/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint/cp2k + - nodes/evaluation/ForceDecomposition_4/histogram.png + - nodes/evaluation/ForceDecomposition_4/rot_force.png + - nodes/evaluation/ForceDecomposition_4/trans_force.png + - nodes/evaluation/ForceDecomposition_4/vib_force.png + evaluation_ForceDecomposition_5: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_5 + deps: + - nodes/evaluation/Prediction_5/atoms.h5 + - nodes/evaluation/Prediction_5/node-meta.json metrics: - - nodes/AL2_5/CP2KSinglePoint/node-meta.json: + - nodes/evaluation/ForceDecomposition_5/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/wasserstein_distance.json: cache: false - AL2_5_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json - params: - - cp2k.yaml: outs: - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/evaluation/ForceDecomposition_5/histogram.png + - nodes/evaluation/ForceDecomposition_5/rot_force.png + - nodes/evaluation/ForceDecomposition_5/trans_force.png + - nodes/evaluation/ForceDecomposition_5/vib_force.png + evaluation_ForceDecomposition_6: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_6 + deps: + - nodes/evaluation/Prediction_6/atoms.h5 + - nodes/evaluation/Prediction_6/node-meta.json metrics: - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json: + - nodes/evaluation/ForceDecomposition_6/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json: cache: false - evaluation_Prediction: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/ForceDecomposition_6/histogram.png + - nodes/evaluation/ForceDecomposition_6/rot_force.png + - nodes/evaluation/ForceDecomposition_6/trans_force.png + - nodes/evaluation/ForceDecomposition_6/vib_force.png + evaluation_ForceDecomposition_7: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_7 + deps: + - nodes/evaluation/Prediction_7/atoms.h5 + - nodes/evaluation/Prediction_7/node-meta.json metrics: - - nodes/evaluation/Prediction/node-meta.json: + - nodes/evaluation/ForceDecomposition_7/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json: cache: false - evaluation_PredictionMetrics: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics - deps: - - nodes/evaluation/Prediction/atoms.h5 - - nodes/evaluation/Prediction/node-meta.json outs: - - nodes/evaluation/PredictionMetrics/energy_df.csv - - nodes/evaluation/PredictionMetrics/forces_df.csv - - nodes/evaluation/PredictionMetrics/plots - - nodes/evaluation/PredictionMetrics/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics/stress_df.csv - - nodes/evaluation/PredictionMetrics/stress_hydrostatic_df.csv + - nodes/evaluation/ForceDecomposition_7/histogram.png + - nodes/evaluation/ForceDecomposition_7/rot_force.png + - nodes/evaluation/ForceDecomposition_7/trans_force.png + - nodes/evaluation/ForceDecomposition_7/vib_force.png + evaluation_ForceDecomposition_8: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_8 + deps: + - nodes/evaluation/Prediction_8/atoms.h5 + - nodes/evaluation/Prediction_8/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics/energy.json: + - nodes/evaluation/ForceDecomposition_8/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics/forces.json: + - nodes/evaluation/ForceDecomposition_8/rot_forces.json: cache: false - - nodes/evaluation/PredictionMetrics/hydro_stress.json: + - nodes/evaluation/ForceDecomposition_8/trans_forces.json: cache: false - - nodes/evaluation/PredictionMetrics/node-meta.json: + - nodes/evaluation/ForceDecomposition_8/vib_forces.json: cache: false - - nodes/evaluation/PredictionMetrics/stress.json: + - nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json: cache: false - evaluation_ForceDecomposition: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition - deps: - - nodes/evaluation/Prediction/atoms.h5 - - nodes/evaluation/Prediction/node-meta.json outs: - - nodes/evaluation/ForceDecomposition/histogram.png - - nodes/evaluation/ForceDecomposition/rot_force.png - - nodes/evaluation/ForceDecomposition/trans_force.png - - nodes/evaluation/ForceDecomposition/vib_force.png + - nodes/evaluation/ForceDecomposition_8/histogram.png + - nodes/evaluation/ForceDecomposition_8/rot_force.png + - nodes/evaluation/ForceDecomposition_8/trans_force.png + - nodes/evaluation/ForceDecomposition_8/vib_force.png + evaluation_ForceDecomposition_9: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_9 + deps: + - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/evaluation/Prediction_9/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition/node-meta.json: + - nodes/evaluation/ForceDecomposition_9/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition/rot_forces.json: + - nodes/evaluation/ForceDecomposition_9/rot_forces.json: cache: false - - nodes/evaluation/ForceDecomposition/trans_forces.json: + - nodes/evaluation/ForceDecomposition_9/trans_forces.json: cache: false - - nodes/evaluation/ForceDecomposition/vib_forces.json: + - nodes/evaluation/ForceDecomposition_9/vib_forces.json: cache: false - - nodes/evaluation/ForceDecomposition/wasserstein_distance.json: + - nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json: cache: false - evaluation_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale - deps: - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale - - evaluation_BoxScale+mapping outs: - - nodes/evaluation/BoxScale/atoms.h5 - - nodes/evaluation/BoxScale/energies.csv - - nodes/evaluation/BoxScale/energy.png - - nodes/evaluation/BoxScale/model - metrics: - - nodes/evaluation/BoxScale/node-meta.json: - cache: false - evaluation_Prediction_1: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_1 + - nodes/evaluation/ForceDecomposition_9/histogram.png + - nodes/evaluation/ForceDecomposition_9/rot_force.png + - nodes/evaluation/ForceDecomposition_9/trans_force.png + - nodes/evaluation/ForceDecomposition_9/vib_force.png + evaluation_Prediction: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -3627,25 +4024,43 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/EnsembleModel/node-meta.json - - nodes/AL_1/EnsembleModel/uuid.json + - nodes/AL_0/EnsembleModel/node-meta.json + - nodes/AL_0/EnsembleModel/uuid.json + metrics: + - nodes/evaluation/Prediction/node-meta.json: + cache: false outs: - - nodes/evaluation/Prediction_1/atoms.h5 + - nodes/evaluation/Prediction/atoms.h5 + evaluation_PredictionMetrics: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics + deps: + - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/Prediction/node-meta.json metrics: - - nodes/evaluation/Prediction_1/node-meta.json: + - nodes/evaluation/PredictionMetrics/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics/stress.json: cache: false + outs: + - nodes/evaluation/PredictionMetrics/energy_df.csv + - nodes/evaluation/PredictionMetrics/forces_df.csv + - nodes/evaluation/PredictionMetrics/plots + - nodes/evaluation/PredictionMetrics/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics/stress_df.csv + - nodes/evaluation/PredictionMetrics/stress_hydrostatic_df.csv evaluation_PredictionMetrics_1: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_1 deps: - nodes/evaluation/Prediction_1/atoms.h5 - nodes/evaluation/Prediction_1/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_1/energy_df.csv - - nodes/evaluation/PredictionMetrics_1/forces_df.csv - - nodes/evaluation/PredictionMetrics_1/plots - - nodes/evaluation/PredictionMetrics_1/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_1/stress_df.csv - - nodes/evaluation/PredictionMetrics_1/stress_hydrostatic_df.csv metrics: - nodes/evaluation/PredictionMetrics_1/deviat_stress.json: cache: false @@ -3659,175 +4074,118 @@ stages: cache: false - nodes/evaluation/PredictionMetrics_1/stress.json: cache: false - evaluation_ForceDecomposition_1: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_1 - deps: - - nodes/evaluation/Prediction_1/atoms.h5 - - nodes/evaluation/Prediction_1/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_1/histogram.png - - nodes/evaluation/ForceDecomposition_1/rot_force.png - - nodes/evaluation/ForceDecomposition_1/trans_force.png - - nodes/evaluation/ForceDecomposition_1/vib_force.png + - nodes/evaluation/PredictionMetrics_1/energy_df.csv + - nodes/evaluation/PredictionMetrics_1/forces_df.csv + - nodes/evaluation/PredictionMetrics_1/plots + - nodes/evaluation/PredictionMetrics_1/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_1/stress_df.csv + - nodes/evaluation/PredictionMetrics_1/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_10: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_10 + deps: + - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/evaluation/Prediction_10/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_1/node-meta.json: + - nodes/evaluation/PredictionMetrics_10/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_1/rot_forces.json: + - nodes/evaluation/PredictionMetrics_10/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_1/trans_forces.json: + - nodes/evaluation/PredictionMetrics_10/forces.json: cache: false - - nodes/evaluation/ForceDecomposition_1/vib_forces.json: + - nodes/evaluation/PredictionMetrics_10/hydro_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_10/node-meta.json: cache: false - evaluation_BoxScale_1: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_1 - deps: - - nodes/AL_1/EnsembleModel/node-meta.json - - nodes/AL_1/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_1 - - evaluation_BoxScale_1+mapping - outs: - - nodes/evaluation/BoxScale_1/atoms.h5 - - nodes/evaluation/BoxScale_1/energies.csv - - nodes/evaluation/BoxScale_1/energy.png - - nodes/evaluation/BoxScale_1/model - metrics: - - nodes/evaluation/BoxScale_1/node-meta.json: + - nodes/evaluation/PredictionMetrics_10/stress.json: cache: false - evaluation_Prediction_2: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_2 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction_2/atoms.h5 - metrics: - - nodes/evaluation/Prediction_2/node-meta.json: - cache: false - evaluation_PredictionMetrics_2: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_2 + - nodes/evaluation/PredictionMetrics_10/energy_df.csv + - nodes/evaluation/PredictionMetrics_10/forces_df.csv + - nodes/evaluation/PredictionMetrics_10/plots + - nodes/evaluation/PredictionMetrics_10/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_10/stress_df.csv + - nodes/evaluation/PredictionMetrics_10/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_11: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_11 deps: - - nodes/evaluation/Prediction_2/atoms.h5 - - nodes/evaluation/Prediction_2/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_2/energy_df.csv - - nodes/evaluation/PredictionMetrics_2/forces_df.csv - - nodes/evaluation/PredictionMetrics_2/plots - - nodes/evaluation/PredictionMetrics_2/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_2/stress_df.csv - - nodes/evaluation/PredictionMetrics_2/stress_hydrostatic_df.csv + - nodes/evaluation/Prediction_11/atoms.h5 + - nodes/evaluation/Prediction_11/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics_2/deviat_stress.json: + - nodes/evaluation/PredictionMetrics_11/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_2/energy.json: + - nodes/evaluation/PredictionMetrics_11/energy.json: cache: false - - nodes/evaluation/PredictionMetrics_2/forces.json: + - nodes/evaluation/PredictionMetrics_11/forces.json: cache: false - - nodes/evaluation/PredictionMetrics_2/hydro_stress.json: + - nodes/evaluation/PredictionMetrics_11/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_2/node-meta.json: + - nodes/evaluation/PredictionMetrics_11/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_2/stress.json: + - nodes/evaluation/PredictionMetrics_11/stress.json: cache: false - evaluation_ForceDecomposition_2: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_2 - deps: - - nodes/evaluation/Prediction_2/atoms.h5 - - nodes/evaluation/Prediction_2/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_2/histogram.png - - nodes/evaluation/ForceDecomposition_2/rot_force.png - - nodes/evaluation/ForceDecomposition_2/trans_force.png - - nodes/evaluation/ForceDecomposition_2/vib_force.png + - nodes/evaluation/PredictionMetrics_11/energy_df.csv + - nodes/evaluation/PredictionMetrics_11/forces_df.csv + - nodes/evaluation/PredictionMetrics_11/plots + - nodes/evaluation/PredictionMetrics_11/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_11/stress_df.csv + - nodes/evaluation/PredictionMetrics_11/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_12: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_12 + deps: + - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/evaluation/Prediction_12/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_2/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/trans_forces.json: + - nodes/evaluation/PredictionMetrics_12/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_2/vib_forces.json: + - nodes/evaluation/PredictionMetrics_12/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_12/forces.json: cache: false - evaluation_BoxScale_2: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_2 - deps: - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_2 - - evaluation_BoxScale_2+mapping - outs: - - nodes/evaluation/BoxScale_2/atoms.h5 - - nodes/evaluation/BoxScale_2/energies.csv - - nodes/evaluation/BoxScale_2/energy.png - - nodes/evaluation/BoxScale_2/model - metrics: - - nodes/evaluation/BoxScale_2/node-meta.json: + - nodes/evaluation/PredictionMetrics_12/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/stress.json: cache: false - evaluation_Prediction_3: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_3 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction_3/atoms.h5 + - nodes/evaluation/PredictionMetrics_12/energy_df.csv + - nodes/evaluation/PredictionMetrics_12/forces_df.csv + - nodes/evaluation/PredictionMetrics_12/plots + - nodes/evaluation/PredictionMetrics_12/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_12/stress_df.csv + - nodes/evaluation/PredictionMetrics_12/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_2: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_2 + deps: + - nodes/evaluation/Prediction_2/atoms.h5 + - nodes/evaluation/Prediction_2/node-meta.json metrics: - - nodes/evaluation/Prediction_3/node-meta.json: + - nodes/evaluation/PredictionMetrics_2/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/hydro_stress.json: cache: false + - nodes/evaluation/PredictionMetrics_2/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_2/energy_df.csv + - nodes/evaluation/PredictionMetrics_2/forces_df.csv + - nodes/evaluation/PredictionMetrics_2/plots + - nodes/evaluation/PredictionMetrics_2/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_2/stress_df.csv + - nodes/evaluation/PredictionMetrics_2/stress_hydrostatic_df.csv evaluation_PredictionMetrics_3: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_3 deps: - nodes/evaluation/Prediction_3/atoms.h5 - nodes/evaluation/Prediction_3/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_3/energy_df.csv - - nodes/evaluation/PredictionMetrics_3/forces_df.csv - - nodes/evaluation/PredictionMetrics_3/plots - - nodes/evaluation/PredictionMetrics_3/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_3/stress_df.csv - - nodes/evaluation/PredictionMetrics_3/stress_hydrostatic_df.csv metrics: - nodes/evaluation/PredictionMetrics_3/deviat_stress.json: cache: false @@ -3841,84 +4199,18 @@ stages: cache: false - nodes/evaluation/PredictionMetrics_3/stress.json: cache: false - evaluation_ForceDecomposition_3: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_3 - deps: - - nodes/evaluation/Prediction_3/atoms.h5 - - nodes/evaluation/Prediction_3/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_3/histogram.png - - nodes/evaluation/ForceDecomposition_3/rot_force.png - - nodes/evaluation/ForceDecomposition_3/trans_force.png - - nodes/evaluation/ForceDecomposition_3/vib_force.png - metrics: - - nodes/evaluation/ForceDecomposition_3/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json: - cache: false - evaluation_BoxScale_3: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_3 - deps: - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_3 - - evaluation_BoxScale_3+mapping - outs: - - nodes/evaluation/BoxScale_3/atoms.h5 - - nodes/evaluation/BoxScale_3/energies.csv - - nodes/evaluation/BoxScale_3/energy.png - - nodes/evaluation/BoxScale_3/model - metrics: - - nodes/evaluation/BoxScale_3/node-meta.json: - cache: false - evaluation_Prediction_4: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_4 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction_4/atoms.h5 - metrics: - - nodes/evaluation/Prediction_4/node-meta.json: - cache: false + - nodes/evaluation/PredictionMetrics_3/energy_df.csv + - nodes/evaluation/PredictionMetrics_3/forces_df.csv + - nodes/evaluation/PredictionMetrics_3/plots + - nodes/evaluation/PredictionMetrics_3/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_3/stress_df.csv + - nodes/evaluation/PredictionMetrics_3/stress_hydrostatic_df.csv evaluation_PredictionMetrics_4: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_4 deps: - nodes/evaluation/Prediction_4/atoms.h5 - nodes/evaluation/Prediction_4/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_4/energy_df.csv - - nodes/evaluation/PredictionMetrics_4/forces_df.csv - - nodes/evaluation/PredictionMetrics_4/plots - - nodes/evaluation/PredictionMetrics_4/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_4/stress_df.csv - - nodes/evaluation/PredictionMetrics_4/stress_hydrostatic_df.csv metrics: - nodes/evaluation/PredictionMetrics_4/deviat_stress.json: cache: false @@ -3932,77 +4224,31 @@ stages: cache: false - nodes/evaluation/PredictionMetrics_4/stress.json: cache: false - evaluation_ForceDecomposition_4: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_4 - deps: - - nodes/evaluation/Prediction_4/atoms.h5 - - nodes/evaluation/Prediction_4/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_4/histogram.png - - nodes/evaluation/ForceDecomposition_4/rot_force.png - - nodes/evaluation/ForceDecomposition_4/trans_force.png - - nodes/evaluation/ForceDecomposition_4/vib_force.png + - nodes/evaluation/PredictionMetrics_4/energy_df.csv + - nodes/evaluation/PredictionMetrics_4/forces_df.csv + - nodes/evaluation/PredictionMetrics_4/plots + - nodes/evaluation/PredictionMetrics_4/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_4/stress_df.csv + - nodes/evaluation/PredictionMetrics_4/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_5: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_5 + deps: + - nodes/evaluation/Prediction_5/atoms.h5 + - nodes/evaluation/Prediction_5/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_4/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_4/rot_forces.json: + - nodes/evaluation/PredictionMetrics_5/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_4/trans_forces.json: + - nodes/evaluation/PredictionMetrics_5/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_4/vib_forces.json: + - nodes/evaluation/PredictionMetrics_5/forces.json: cache: false - - nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_5/hydro_stress.json: cache: false - evaluation_BoxScale_4: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_4 - deps: - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_4 - - evaluation_BoxScale_4+mapping - outs: - - nodes/evaluation/BoxScale_4/atoms.h5 - - nodes/evaluation/BoxScale_4/energies.csv - - nodes/evaluation/BoxScale_4/energy.png - - nodes/evaluation/BoxScale_4/model - metrics: - - nodes/evaluation/BoxScale_4/node-meta.json: + - nodes/evaluation/PredictionMetrics_5/node-meta.json: cache: false - evaluation_Prediction_5: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_5 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_5/atoms.h5 - metrics: - - nodes/evaluation/Prediction_5/node-meta.json: + - nodes/evaluation/PredictionMetrics_5/stress.json: cache: false - evaluation_PredictionMetrics_5: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_5 - deps: - - nodes/evaluation/Prediction_5/atoms.h5 - - nodes/evaluation/Prediction_5/node-meta.json outs: - nodes/evaluation/PredictionMetrics_5/energy_df.csv - nodes/evaluation/PredictionMetrics_5/forces_df.csv @@ -4010,63 +4256,108 @@ stages: - nodes/evaluation/PredictionMetrics_5/stress_deviatoric_df.csv - nodes/evaluation/PredictionMetrics_5/stress_df.csv - nodes/evaluation/PredictionMetrics_5/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_6: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_6 + deps: + - nodes/evaluation/Prediction_6/atoms.h5 + - nodes/evaluation/Prediction_6/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics_5/deviat_stress.json: + - nodes/evaluation/PredictionMetrics_6/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_6/energy_df.csv + - nodes/evaluation/PredictionMetrics_6/forces_df.csv + - nodes/evaluation/PredictionMetrics_6/plots + - nodes/evaluation/PredictionMetrics_6/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_6/stress_df.csv + - nodes/evaluation/PredictionMetrics_6/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_7: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_7 + deps: + - nodes/evaluation/Prediction_7/atoms.h5 + - nodes/evaluation/Prediction_7/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_7/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_7/energy_df.csv + - nodes/evaluation/PredictionMetrics_7/forces_df.csv + - nodes/evaluation/PredictionMetrics_7/plots + - nodes/evaluation/PredictionMetrics_7/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_7/stress_df.csv + - nodes/evaluation/PredictionMetrics_7/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_8: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_8 + deps: + - nodes/evaluation/Prediction_8/atoms.h5 + - nodes/evaluation/Prediction_8/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_8/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_5/energy.json: + - nodes/evaluation/PredictionMetrics_8/energy.json: cache: false - - nodes/evaluation/PredictionMetrics_5/forces.json: + - nodes/evaluation/PredictionMetrics_8/forces.json: cache: false - - nodes/evaluation/PredictionMetrics_5/hydro_stress.json: + - nodes/evaluation/PredictionMetrics_8/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_5/node-meta.json: + - nodes/evaluation/PredictionMetrics_8/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_5/stress.json: + - nodes/evaluation/PredictionMetrics_8/stress.json: cache: false - evaluation_ForceDecomposition_5: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_5 - deps: - - nodes/evaluation/Prediction_5/atoms.h5 - - nodes/evaluation/Prediction_5/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_5/histogram.png - - nodes/evaluation/ForceDecomposition_5/rot_force.png - - nodes/evaluation/ForceDecomposition_5/trans_force.png - - nodes/evaluation/ForceDecomposition_5/vib_force.png + - nodes/evaluation/PredictionMetrics_8/energy_df.csv + - nodes/evaluation/PredictionMetrics_8/forces_df.csv + - nodes/evaluation/PredictionMetrics_8/plots + - nodes/evaluation/PredictionMetrics_8/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_8/stress_df.csv + - nodes/evaluation/PredictionMetrics_8/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_9: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_9 + deps: + - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/evaluation/Prediction_9/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_5/node-meta.json: + - nodes/evaluation/PredictionMetrics_9/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_5/rot_forces.json: + - nodes/evaluation/PredictionMetrics_9/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_5/trans_forces.json: + - nodes/evaluation/PredictionMetrics_9/forces.json: cache: false - - nodes/evaluation/ForceDecomposition_5/vib_forces.json: + - nodes/evaluation/PredictionMetrics_9/hydro_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_5/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_9/node-meta.json: cache: false - evaluation_BoxScale_5: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_5 - deps: - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_5 - - evaluation_BoxScale_5+mapping - outs: - - nodes/evaluation/BoxScale_5/atoms.h5 - - nodes/evaluation/BoxScale_5/energies.csv - - nodes/evaluation/BoxScale_5/energy.png - - nodes/evaluation/BoxScale_5/model - metrics: - - nodes/evaluation/BoxScale_5/node-meta.json: + - nodes/evaluation/PredictionMetrics_9/stress.json: cache: false - evaluation_Prediction_6: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_6 + outs: + - nodes/evaluation/PredictionMetrics_9/energy_df.csv + - nodes/evaluation/PredictionMetrics_9/forces_df.csv + - nodes/evaluation/PredictionMetrics_9/plots + - nodes/evaluation/PredictionMetrics_9/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_9/stress_df.csv + - nodes/evaluation/PredictionMetrics_9/stress_hydrostatic_df.csv + evaluation_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_1 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -4082,84 +4373,39 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_6/atoms.h5 + - nodes/AL_1/EnsembleModel/node-meta.json + - nodes/AL_1/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_6/node-meta.json: + - nodes/evaluation/Prediction_1/node-meta.json: cache: false - evaluation_PredictionMetrics_6: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_6 - deps: - - nodes/evaluation/Prediction_6/atoms.h5 - - nodes/evaluation/Prediction_6/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_6/energy_df.csv - - nodes/evaluation/PredictionMetrics_6/forces_df.csv - - nodes/evaluation/PredictionMetrics_6/plots - - nodes/evaluation/PredictionMetrics_6/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_6/stress_df.csv - - nodes/evaluation/PredictionMetrics_6/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_6/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/stress.json: - cache: false - evaluation_ForceDecomposition_6: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_6 + - nodes/evaluation/Prediction_1/atoms.h5 + evaluation_Prediction_10: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_10 deps: - - nodes/evaluation/Prediction_6/atoms.h5 - - nodes/evaluation/Prediction_6/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_6/histogram.png - - nodes/evaluation/ForceDecomposition_6/rot_force.png - - nodes/evaluation/ForceDecomposition_6/trans_force.png - - nodes/evaluation/ForceDecomposition_6/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/ApaxEnsemble/node-meta.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_6/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json: + - nodes/evaluation/Prediction_10/node-meta.json: cache: false - evaluation_BoxScale_6: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_6 - deps: - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_6 - - evaluation_BoxScale_6+mapping outs: - - nodes/evaluation/BoxScale_6/atoms.h5 - - nodes/evaluation/BoxScale_6/energies.csv - - nodes/evaluation/BoxScale_6/energy.png - - nodes/evaluation/BoxScale_6/model - metrics: - - nodes/evaluation/BoxScale_6/node-meta.json: - cache: false - evaluation_Prediction_7: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_7 + - nodes/evaluation/Prediction_10/atoms.h5 + evaluation_Prediction_11: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_11 deps: - - nodes/AL2_0/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4168,87 +4414,44 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/ApaxEnsemble/node-meta.json - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_7/atoms.h5 metrics: - - nodes/evaluation/Prediction_7/node-meta.json: + - nodes/evaluation/Prediction_11/node-meta.json: cache: false - evaluation_PredictionMetrics_7: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_7 - deps: - - nodes/evaluation/Prediction_7/atoms.h5 - - nodes/evaluation/Prediction_7/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_7/energy_df.csv - - nodes/evaluation/PredictionMetrics_7/forces_df.csv - - nodes/evaluation/PredictionMetrics_7/plots - - nodes/evaluation/PredictionMetrics_7/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_7/stress_df.csv - - nodes/evaluation/PredictionMetrics_7/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_7/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/stress.json: - cache: false - evaluation_ForceDecomposition_7: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_7 + - nodes/evaluation/Prediction_11/atoms.h5 + evaluation_Prediction_12: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_12 deps: - - nodes/evaluation/Prediction_7/atoms.h5 - - nodes/evaluation/Prediction_7/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_7/histogram.png - - nodes/evaluation/ForceDecomposition_7/rot_force.png - - nodes/evaluation/ForceDecomposition_7/trans_force.png - - nodes/evaluation/ForceDecomposition_7/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_7/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json: + - nodes/evaluation/Prediction_12/node-meta.json: cache: false - evaluation_BoxScale_7: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_7 - deps: - - nodes/AL2_0/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_7 - - evaluation_BoxScale_7+mapping outs: - - nodes/evaluation/BoxScale_7/atoms.h5 - - nodes/evaluation/BoxScale_7/energies.csv - - nodes/evaluation/BoxScale_7/energy.png - - nodes/evaluation/BoxScale_7/model - metrics: - - nodes/evaluation/BoxScale_7/node-meta.json: - cache: false - evaluation_Prediction_8: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_8 + - nodes/evaluation/Prediction_12/atoms.h5 + evaluation_Prediction_2: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_2 deps: - - nodes/AL2_1/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4263,81 +4466,40 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_8/atoms.h5 + - nodes/AL_2/EnsembleModel/node-meta.json + - nodes/AL_2/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_8/node-meta.json: + - nodes/evaluation/Prediction_2/node-meta.json: cache: false - evaluation_PredictionMetrics_8: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_8 - deps: - - nodes/evaluation/Prediction_8/atoms.h5 - - nodes/evaluation/Prediction_8/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_8/energy_df.csv - - nodes/evaluation/PredictionMetrics_8/forces_df.csv - - nodes/evaluation/PredictionMetrics_8/plots - - nodes/evaluation/PredictionMetrics_8/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_8/stress_df.csv - - nodes/evaluation/PredictionMetrics_8/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_8/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/stress.json: - cache: false - evaluation_ForceDecomposition_8: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_8 + - nodes/evaluation/Prediction_2/atoms.h5 + evaluation_Prediction_3: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_3 deps: - - nodes/evaluation/Prediction_8/atoms.h5 - - nodes/evaluation/Prediction_8/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_8/histogram.png - - nodes/evaluation/ForceDecomposition_8/rot_force.png - - nodes/evaluation/ForceDecomposition_8/trans_force.png - - nodes/evaluation/ForceDecomposition_8/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/AL_3/EnsembleModel/node-meta.json + - nodes/AL_3/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_8/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json: + - nodes/evaluation/Prediction_3/node-meta.json: cache: false - evaluation_BoxScale_8: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_8 - deps: - - nodes/AL2_1/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_8 - - evaluation_BoxScale_8+mapping outs: - - nodes/evaluation/BoxScale_8/atoms.h5 - - nodes/evaluation/BoxScale_8/energies.csv - - nodes/evaluation/BoxScale_8/energy.png - - nodes/evaluation/BoxScale_8/model - metrics: - - nodes/evaluation/BoxScale_8/node-meta.json: - cache: false - evaluation_Prediction_9: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_9 + - nodes/evaluation/Prediction_3/atoms.h5 + evaluation_Prediction_4: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_4 deps: - - nodes/AL2_2/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4352,86 +4514,45 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/AL_4/EnsembleModel/node-meta.json + - nodes/AL_4/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_9/node-meta.json: + - nodes/evaluation/Prediction_4/node-meta.json: cache: false - evaluation_PredictionMetrics_9: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_9 - deps: - - nodes/evaluation/Prediction_9/atoms.h5 - - nodes/evaluation/Prediction_9/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_9/energy_df.csv - - nodes/evaluation/PredictionMetrics_9/forces_df.csv - - nodes/evaluation/PredictionMetrics_9/plots - - nodes/evaluation/PredictionMetrics_9/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_9/stress_df.csv - - nodes/evaluation/PredictionMetrics_9/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_9/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/stress.json: - cache: false - evaluation_ForceDecomposition_9: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_9 + - nodes/evaluation/Prediction_4/atoms.h5 + evaluation_Prediction_5: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_5 deps: - - nodes/evaluation/Prediction_9/atoms.h5 - - nodes/evaluation/Prediction_9/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_9/histogram.png - - nodes/evaluation/ForceDecomposition_9/rot_force.png - - nodes/evaluation/ForceDecomposition_9/trans_force.png - - nodes/evaluation/ForceDecomposition_9/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/AL_5/EnsembleModel/node-meta.json + - nodes/AL_5/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_9/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json: + - nodes/evaluation/Prediction_5/node-meta.json: cache: false - evaluation_BoxScale_9: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_9 - deps: - - nodes/AL2_2/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_9 - - evaluation_BoxScale_9+mapping outs: - - nodes/evaluation/BoxScale_9/atoms.h5 - - nodes/evaluation/BoxScale_9/energies.csv - - nodes/evaluation/BoxScale_9/energy.png - - nodes/evaluation/BoxScale_9/model - metrics: - - nodes/evaluation/BoxScale_9/node-meta.json: - cache: false - evaluation_Prediction_10: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_10 + - nodes/evaluation/Prediction_5/atoms.h5 + evaluation_Prediction_6: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_6 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/ApaxEnsemble/node-meta.json - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json @@ -4441,80 +4562,63 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_10/node-meta.json: + - nodes/evaluation/Prediction_6/node-meta.json: cache: false - evaluation_PredictionMetrics_10: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_10 - deps: - - nodes/evaluation/Prediction_10/atoms.h5 - - nodes/evaluation/Prediction_10/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_10/energy_df.csv - - nodes/evaluation/PredictionMetrics_10/forces_df.csv - - nodes/evaluation/PredictionMetrics_10/plots - - nodes/evaluation/PredictionMetrics_10/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_10/stress_df.csv - - nodes/evaluation/PredictionMetrics_10/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_10/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/stress.json: - cache: false - evaluation_ForceDecomposition_10: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_10 + - nodes/evaluation/Prediction_6/atoms.h5 + evaluation_Prediction_7: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_7 deps: - - nodes/evaluation/Prediction_10/atoms.h5 - - nodes/evaluation/Prediction_10/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_10/histogram.png - - nodes/evaluation/ForceDecomposition_10/rot_force.png - - nodes/evaluation/ForceDecomposition_10/trans_force.png - - nodes/evaluation/ForceDecomposition_10/vib_force.png - metrics: - - nodes/evaluation/ForceDecomposition_10/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json: + - nodes/AL2_0/ApaxEnsemble/node-meta.json + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + metrics: + - nodes/evaluation/Prediction_7/node-meta.json: cache: false - evaluation_BoxScale_10: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_10 - deps: - - nodes/AL2_3/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_10 - - evaluation_BoxScale_10+mapping outs: - - nodes/evaluation/BoxScale_10/atoms.h5 - - nodes/evaluation/BoxScale_10/energies.csv - - nodes/evaluation/BoxScale_10/energy.png - - nodes/evaluation/BoxScale_10/model + - nodes/evaluation/Prediction_7/atoms.h5 + evaluation_Prediction_8: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_8 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/BoxScale_10/node-meta.json: + - nodes/evaluation/Prediction_8/node-meta.json: cache: false - evaluation_Prediction_11: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_11 + outs: + - nodes/evaluation/Prediction_8/atoms.h5 + evaluation_Prediction_9: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_9 deps: + - nodes/AL2_2/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4523,86 +4627,116 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/ApaxEnsemble/node-meta.json - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_11/atoms.h5 metrics: - - nodes/evaluation/Prediction_11/node-meta.json: + - nodes/evaluation/Prediction_9/node-meta.json: cache: false - evaluation_PredictionMetrics_11: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_11 - deps: - - nodes/evaluation/Prediction_11/atoms.h5 - - nodes/evaluation/Prediction_11/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_11/energy_df.csv - - nodes/evaluation/PredictionMetrics_11/forces_df.csv - - nodes/evaluation/PredictionMetrics_11/plots - - nodes/evaluation/PredictionMetrics_11/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_11/stress_df.csv - - nodes/evaluation/PredictionMetrics_11/stress_hydrostatic_df.csv + - nodes/evaluation/Prediction_9/atoms.h5 + final_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name final_BoxScale + deps: + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/test-data.extxyz + - nodes/final/MLModel/train-data.extxyz + - nodes/final/MLModel/training.csv metrics: - - nodes/evaluation/PredictionMetrics_11/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/forces.json: + - nodes/final/BoxScale/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_11/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/stress.json: - cache: false - evaluation_ForceDecomposition_11: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_11 - deps: - - nodes/evaluation/Prediction_11/atoms.h5 - - nodes/evaluation/Prediction_11/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_11/histogram.png - - nodes/evaluation/ForceDecomposition_11/rot_force.png - - nodes/evaluation/ForceDecomposition_11/trans_force.png - - nodes/evaluation/ForceDecomposition_11/vib_force.png + - nodes/final/BoxScale/atoms.h5 + - nodes/final/BoxScale/energies.csv + - nodes/final/BoxScale/energy.png + - nodes/final/BoxScale/model + params: + - final_BoxScale + - final_BoxScale+mapping + final_ForceDecomposition: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition + deps: + - nodes/final/Prediction/atoms.h5 + - nodes/final/Prediction/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_11/node-meta.json: + - nodes/final/ForceDecomposition/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition_11/rot_forces.json: + - nodes/final/ForceDecomposition/rot_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_11/trans_forces.json: + - nodes/final/ForceDecomposition/trans_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_11/vib_forces.json: + - nodes/final/ForceDecomposition/vib_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json: + - nodes/final/ForceDecomposition/wasserstein_distance.json: cache: false - evaluation_BoxScale_11: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_11 - deps: - - nodes/AL2_4/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_11 - - evaluation_BoxScale_11+mapping outs: - - nodes/evaluation/BoxScale_11/atoms.h5 - - nodes/evaluation/BoxScale_11/energies.csv - - nodes/evaluation/BoxScale_11/energy.png - - nodes/evaluation/BoxScale_11/model + - nodes/final/ForceDecomposition/histogram.png + - nodes/final/ForceDecomposition/rot_force.png + - nodes/final/ForceDecomposition/trans_force.png + - nodes/final/ForceDecomposition/vib_force.png + final_MLModel: + cmd: zntrack run ipsuite.nodes.MACE --name final_MLModel + deps: + - nodes/AL2_2/ASEGeoOpt_1/model_outs + - nodes/AL2_2/ASEGeoOpt_1/node-meta.json + - nodes/AL2_2/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_2/CP2KSinglePoint/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint/cp2k + - nodes/AL2_2/CP2KSinglePoint/node-meta.json + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection/node-meta.json + - nodes/AL2_2/ConfigurationSelection/selected_configurations.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/ASEGeoOpt_1/model_outs + - nodes/AL2_3/ASEGeoOpt_1/node-meta.json + - nodes/AL2_3/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_3/CP2KSinglePoint/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint/cp2k + - nodes/AL2_3/CP2KSinglePoint/node-meta.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/ASEGeoOpt_1/model_outs + - nodes/AL2_4/ASEGeoOpt_1/node-meta.json + - nodes/AL2_4/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_4/CP2KSinglePoint/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint/cp2k + - nodes/AL2_4/CP2KSinglePoint/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_5/CP2KSinglePoint/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint/cp2k + - nodes/AL2_5/CP2KSinglePoint/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/BoxScale_11/node-meta.json: + - nodes/final/MLModel/node-meta.json: cache: false - evaluation_Prediction_12: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_12 + outs: + - nodes/final/MLModel/model + - nodes/final/MLModel/test-data.extxyz + - nodes/final/MLModel/train-data.extxyz + - nodes/final/MLModel/training.csv + params: + - final_MLModel + - config/mace.yaml: null + final_Prediction: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -4615,78 +4749,105 @@ stages: - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/ApaxEnsemble/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/test-data.extxyz + - nodes/final/MLModel/train-data.extxyz + - nodes/final/MLModel/training.csv metrics: - - nodes/evaluation/Prediction_12/node-meta.json: + - nodes/final/Prediction/node-meta.json: cache: false - evaluation_PredictionMetrics_12: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_12 - deps: - - nodes/evaluation/Prediction_12/atoms.h5 - - nodes/evaluation/Prediction_12/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_12/energy_df.csv - - nodes/evaluation/PredictionMetrics_12/forces_df.csv - - nodes/evaluation/PredictionMetrics_12/plots - - nodes/evaluation/PredictionMetrics_12/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_12/stress_df.csv - - nodes/evaluation/PredictionMetrics_12/stress_hydrostatic_df.csv + - nodes/final/Prediction/atoms.h5 + final_PredictionMetrics: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics + deps: + - nodes/final/Prediction/atoms.h5 + - nodes/final/Prediction/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics_12/deviat_stress.json: + - nodes/final/PredictionMetrics/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_12/energy.json: + - nodes/final/PredictionMetrics/energy.json: cache: false - - nodes/evaluation/PredictionMetrics_12/forces.json: + - nodes/final/PredictionMetrics/forces.json: cache: false - - nodes/evaluation/PredictionMetrics_12/hydro_stress.json: + - nodes/final/PredictionMetrics/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_12/node-meta.json: + - nodes/final/PredictionMetrics/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_12/stress.json: + - nodes/final/PredictionMetrics/stress.json: cache: false - evaluation_ForceDecomposition_12: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_12 - deps: - - nodes/evaluation/Prediction_12/atoms.h5 - - nodes/evaluation/Prediction_12/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_12/histogram.png - - nodes/evaluation/ForceDecomposition_12/rot_force.png - - nodes/evaluation/ForceDecomposition_12/trans_force.png - - nodes/evaluation/ForceDecomposition_12/vib_force.png + - nodes/final/PredictionMetrics/energy_df.csv + - nodes/final/PredictionMetrics/forces_df.csv + - nodes/final/PredictionMetrics/plots + - nodes/final/PredictionMetrics/stress_deviatoric_df.csv + - nodes/final/PredictionMetrics/stress_df.csv + - nodes/final/PredictionMetrics/stress_hydrostatic_df.csv + volume_scan_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name volume_scan_ASEMD + deps: + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_12/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/vib_forces.json: + - nodes/volume_scan/ASEMD/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition_12/wasserstein_distance.json: + - nodes/volume_scan/ASEMD/steps_before_stopping.json: cache: false - evaluation_BoxScale_12: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_12 + outs: + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/trajectory.h5 + params: + - volume_scan_ASEMD + - volume_scan_ASEMD+checker_list+0 + - volume_scan_ASEMD+thermostat + volume_scan_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name volume_scan_BoxScale deps: - - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model - nodes/volume_scan/ASEMD/node-meta.json - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_12 - - evaluation_BoxScale_12+mapping + metrics: + - nodes/volume_scan/BoxScale/node-meta.json: + cache: false outs: - - nodes/evaluation/BoxScale_12/atoms.h5 - - nodes/evaluation/BoxScale_12/energies.csv - - nodes/evaluation/BoxScale_12/energy.png - - nodes/evaluation/BoxScale_12/model + - nodes/volume_scan/BoxScale/atoms.h5 + - nodes/volume_scan/BoxScale/energies.csv + - nodes/volume_scan/BoxScale/energy.png + - nodes/volume_scan/BoxScale/model + params: + - volume_scan_BoxScale + - volume_scan_BoxScale+mapping + volume_scan_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name volume_scan_CP2KSinglePoint + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/volume_scan/BoxScale/atoms.h5 + - nodes/volume_scan/BoxScale/energies.csv + - nodes/volume_scan/BoxScale/energy.png + - nodes/volume_scan/BoxScale/model + - nodes/volume_scan/BoxScale/node-meta.json metrics: - - nodes/evaluation/BoxScale_12/node-meta.json: + - nodes/volume_scan/CP2KSinglePoint/node-meta.json: cache: false + outs: + - nodes/volume_scan/CP2KSinglePoint/atoms.h5 + - nodes/volume_scan/CP2KSinglePoint/cp2k + params: + - cp2k.yaml: null diff --git a/main.ipynb b/main.ipynb index 5fd49bc..ba83b55 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-23 13:09:34,296 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-24 18:32:33,928 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -143,11 +143,11 @@ "name": "stderr", "output_type": "stream", "text": [ - "No GPU/TPU found, falling back to CPU. (Set TF_CPP_MIN_LOG_LEVEL=0 and rerun for more info.)\n", - "2023-10-23 13:09:36.391250: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", - "2023-10-23 13:09:36.391273: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", - "2023-10-23 13:09:36.391285: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", - "2023-10-23 13:09:37.188109: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" + "An NVIDIA GPU may be present on this machine, but a CUDA-enabled jaxlib is not installed. Falling back to cpu.\n", + "2023-10-24 18:32:36.292702: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", + "2023-10-24 18:32:36.292720: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", + "2023-10-24 18:32:36.292734: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", + "2023-10-24 18:32:37.044143: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" ] } ], @@ -580,6 +580,24 @@ "# Final Model" ] }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [], + "source": [ + "with project.group(\"final\") as final:\n", + " model = ips.models.MACE(config=\"config/mace.yaml\", data=train_data, test_data=test_data)\n", + " # evaluate the model\n", + " prediction = ips.analysis.Prediction(model=model, data=test_data)\n", + " metrics = ips.analysis.PredictionMetrics(data=prediction)\n", + "\n", + " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)\n", + " volume_scan = ips.analysis.BoxScale(\n", + " data=geopt.atoms, mapping=mapping, model=model, start=0.9, data_id=-1\n", + " )" + ] + }, { "cell_type": "markdown", "metadata": {}, @@ -589,272 +607,14 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 14, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name SmilesToAtoms --force ...'\n", - "Running DVC command: 'stage add --name Packmol --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name CP2KSinglePoint --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name ASEGeoOpt --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name ConfigurationSelection --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL_0_MLModel --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_EnsembleModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL_0_ASEMD --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_ConfigurationSelection --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name 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"name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_10 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_11 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_12 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_12 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_Prediction --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_PredictionMetrics --force ...'\n" ] }, { @@ -3252,7 +643,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_12 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_ForceDecomposition --force ...'\n" ] }, { @@ -3266,7 +657,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_12 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_BoxScale --force ...'\n" ] }, { @@ -3285,7 +676,7 @@ } ], "source": [ - "project.build()" + "project.build(nodes=[final])" ] }, { diff --git a/nodes/final/BoxScale/node-meta.json b/nodes/final/BoxScale/node-meta.json index e6cd92e..3e739f1 100644 --- a/nodes/final/BoxScale/node-meta.json +++ b/nodes/final/BoxScale/node-meta.json @@ -1 +1 @@ -{"uuid": "dc5328e0-6d98-4a73-9a00-345936b2ad9f"} \ No newline at end of file +{"uuid": "e886a4ca-c6e4-4828-9f21-0871f3a80f1a"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/node-meta.json b/nodes/final/ForceDecomposition/node-meta.json index 0f10432..e51774c 100644 --- a/nodes/final/ForceDecomposition/node-meta.json +++ b/nodes/final/ForceDecomposition/node-meta.json @@ -1 +1 @@ -{"uuid": "dffa2a0c-6f84-4203-975f-b8314d1322b1"} \ No newline at end of file +{"uuid": "228bbfaa-2c9e-40f9-957a-2eb3439c194a"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/rot_forces.json b/nodes/final/ForceDecomposition/rot_forces.json index f05736c..cf2a219 100644 --- a/nodes/final/ForceDecomposition/rot_forces.json +++ b/nodes/final/ForceDecomposition/rot_forces.json @@ -1,8 +1,8 @@ { - "rmse": 33.20344930692469, - "mse": 1102.4690458775178, - "mae": 12.099876187706988, - "max": 3058.7898884711262, - "lp4": 0.0955775290871809, - "rrmse": 0.5851743477545717 + "rmse": 32.51537757262538, + "mse": 1057.2497786903896, + "mae": 11.410180432531305, + "max": 3064.0470491549536, + "lp4": 0.0957712432887105, + "rrmse": 0.5730478387101338 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/trans_forces.json b/nodes/final/ForceDecomposition/trans_forces.json index 99da1fa..672677f 100644 --- a/nodes/final/ForceDecomposition/trans_forces.json +++ b/nodes/final/ForceDecomposition/trans_forces.json @@ -1,8 +1,8 @@ { - "rmse": 35.97456924626381, - "mse": 1294.16963245423, - "mae": 13.08195725017285, - "max": 3002.327033062507, - "lp4": 0.09316499791330951, - "rrmse": 0.6134634843111386 + "rmse": 35.37453412308062, + "mse": 1251.3576644249952, + "mae": 12.633437545767137, + "max": 2997.5057391514642, + "lp4": 0.09337319538295494, + "rrmse": 0.6032312662446151 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/vib_forces.json b/nodes/final/ForceDecomposition/vib_forces.json index 67f78af..4100f62 100644 --- a/nodes/final/ForceDecomposition/vib_forces.json +++ b/nodes/final/ForceDecomposition/vib_forces.json @@ -1,8 +1,8 @@ { - "rmse": 77.91858610824836, - "mse": 6071.306061108514, - "mae": 42.25831284234515, - "max": 3481.4404457711203, - "lp4": 0.12565919223959018, - "rrmse": 0.11521601489815034 + "rmse": 70.78552288817863, + "mse": 5010.59025055286, + "mae": 34.08500920371859, + "max": 3469.7400889249216, + "lp4": 0.12449212292050343, + "rrmse": 0.10466855556551746 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/wasserstein_distance.json b/nodes/final/ForceDecomposition/wasserstein_distance.json index e386aab..c474d4b 100644 --- a/nodes/final/ForceDecomposition/wasserstein_distance.json +++ b/nodes/final/ForceDecomposition/wasserstein_distance.json @@ -1,22 +1,22 @@ { "all": { - "vib": 1.2433949042417908e-06, - "rot": 1.0403453169030267e-05, - "trans": 1.3712571865911708e-05 + "vib": 1.3276118730257799e-06, + "rot": 8.16473539847946e-06, + "trans": 1.355394647467079e-05 }, "trans": { - "vib": 2.2984474734772506e-06, - "rot": 6.941519443679098e-06, - "trans": 2.105356580904964e-05 + "vib": 2.457647298480008e-06, + "rot": 6.351965737503598e-06, + "trans": 1.9845442292845558e-05 }, "rot": { - "vib": 1.2336267455708361e-06, - "rot": 1.5274227608366497e-05, - "trans": 2.5418670075597083e-05 + "vib": 1.8055757590136876e-06, + "rot": 1.3000535965036132e-05, + "trans": 2.2803790188060684e-05 }, "vib": { - "vib": 4.091365216865092e-06, - "rot": 7.791289439124463e-06, - "trans": 1.1158799880975973e-05 + "vib": 3.046294423129533e-06, + "rot": 6.601211815964636e-06, + "trans": 1.0481499589692881e-05 } } \ No newline at end of file diff --git a/nodes/final/MLModel/.gitignore b/nodes/final/MLModel/.gitignore index 4a21a08..cd78b08 100644 --- a/nodes/final/MLModel/.gitignore +++ b/nodes/final/MLModel/.gitignore @@ -9,3 +9,6 @@ /metrics_epoch.csv /model /train.extxyz +/test-data.extxyz +/training.csv +/train-data.extxyz diff --git a/nodes/final/MLModel/node-meta.json b/nodes/final/MLModel/node-meta.json new file mode 100644 index 0000000..9a6a8cd --- /dev/null +++ b/nodes/final/MLModel/node-meta.json @@ -0,0 +1 @@ +{"uuid": "9a69336f-ddbd-4ccf-aa3d-337813983063"} \ No newline at end of file diff --git a/nodes/final/Prediction/node-meta.json b/nodes/final/Prediction/node-meta.json index 37b34fd..95bc877 100644 --- a/nodes/final/Prediction/node-meta.json +++ b/nodes/final/Prediction/node-meta.json @@ -1 +1 @@ -{"uuid": "5a6c3711-47a8-43db-90ef-5b18c9380a6d"} \ No newline at end of file +{"uuid": "ef0b444e-3dbd-4be5-9208-8c17ce03bc35"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/deviat_stress.json b/nodes/final/PredictionMetrics/deviat_stress.json index 88432d0..2ba2ba9 100644 --- a/nodes/final/PredictionMetrics/deviat_stress.json +++ b/nodes/final/PredictionMetrics/deviat_stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.00019066720916778736, - "mse": 3.635398465183278e-08, - "mae": 0.00014026115344043416, - "max": 0.0009583366719103092, - "lp4": 1.7071061473333527e-06, - "rrmse": 0.10728610792707423 + "rmse": 0.0001551768163187029, + "mse": 2.4079844322808463e-08, + "mae": 0.00010446698814351905, + "max": 0.001207260374464789, + "lp4": 1.6548983702302998e-06, + "rrmse": 0.087316097697206 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/energy.json b/nodes/final/PredictionMetrics/energy.json index 7015662..073efed 100644 --- a/nodes/final/PredictionMetrics/energy.json +++ b/nodes/final/PredictionMetrics/energy.json @@ -1,8 +1,8 @@ { - "rmse": 2.213802535370328, - "mse": 4.900921665612093, - "mae": 1.9407722632185878, - "max": 4.812930954445619, - "lp4": 0.08160489975396622, - "rrmse": 0.1953431850044434 + "rmse": 0.4357056460981634, + "mse": 0.18983941004181804, + "mae": 0.3507838804267868, + "max": 0.9512724052765407, + "lp4": 0.01659946133657258, + "rrmse": 0.0384461248342533 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/forces.json b/nodes/final/PredictionMetrics/forces.json index c7e448a..aab9891 100644 --- a/nodes/final/PredictionMetrics/forces.json +++ b/nodes/final/PredictionMetrics/forces.json @@ -1,8 +1,8 @@ { - "rmse": 107.24520134361879, - "mse": 11501.533211233334, - "mae": 46.02709729453343, - "max": 7660.761026301045, - "lp4": 0.23468932447768467, - "rrmse": 0.14387531252560778 + "rmse": 101.38880548546568, + "mse": 10279.689877769595, + "mae": 36.329226738307085, + "max": 7653.194886842659, + "lp4": 0.23446124370135576, + "rrmse": 0.1360186366668367 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/hydro_stress.json b/nodes/final/PredictionMetrics/hydro_stress.json index cead9fb..8c89b8b 100644 --- a/nodes/final/PredictionMetrics/hydro_stress.json +++ b/nodes/final/PredictionMetrics/hydro_stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0011307787821003023, - "mse": 1.278660654048243e-06, - "mae": 0.0010765052130444427, - "max": 0.002636701193138452, - "lp4": 3.787322013051269e-05, - "rrmse": 0.12984951764420075 + "rmse": 0.0004302149857682335, + "mse": 1.8508493397956132e-07, + "mae": 0.0003428312927591369, + "max": 0.0016376526771347197, + "lp4": 1.9136812603361384e-05, + "rrmse": 0.049402420057397776 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/node-meta.json b/nodes/final/PredictionMetrics/node-meta.json index fb6ec02..c62fe47 100644 --- a/nodes/final/PredictionMetrics/node-meta.json +++ b/nodes/final/PredictionMetrics/node-meta.json @@ -1 +1 @@ -{"uuid": "56a319f8-ecf4-4038-9862-9192090d81f4"} \ No newline at end of file +{"uuid": "56819114-1680-4c4d-83fa-a6883fc52b2f"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/stress.json b/nodes/final/PredictionMetrics/stress.json index 674c903..248414b 100644 --- a/nodes/final/PredictionMetrics/stress.json +++ b/nodes/final/PredictionMetrics/stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0006801280781352242, - "mse": 4.625742026679137e-07, - "mae": 0.0004475312851149089, - "max": 0.0027381063882959537, - "lp4": 5.700115956031479e-06, - "rrmse": 0.12097596523735125 + "rmse": 0.0002928733895662008, + "mse": 8.57748223159956e-08, + "mae": 0.00018733403894056124, + "max": 0.0019135703270416196, + "lp4": 3.1030175904490696e-06, + "rrmse": 0.05209407188753286 } \ No newline at end of file diff --git a/params.yaml b/params.yaml index 0d7571e..704db0e 100644 --- a/params.yaml +++ b/params.yaml @@ -1002,6 +1002,17 @@ evaluation_BoxScale_9: stop: 1.7 evaluation_BoxScale_9+mapping: frozen: false +final_BoxScale: + data_id: -1 + num: 100 + start: 0.9 + stop: 2.0 +final_BoxScale+mapping: + frozen: false +final_MLModel: + use_energy: true + use_forces: true + use_stresses: false volume_scan_ASEMD: data_id: -1 dump_rate: 1000 diff --git a/zntrack.json b/zntrack.json index e783cc3..626c09d 100644 --- a/zntrack.json +++ b/zntrack.json @@ -14285,5 +14285,496 @@ "_type": "pathlib.Path", "value": "nodes/evaluation_BoxScale_12+mapping" } + }, + "final_MLModel": { + "config": "config/mace.yaml", + "data": { + "_type": "znflow.CombinedConnections", + "value": { + "connections": [ + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "AL2_2_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_2_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_2_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_3_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_3_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_4_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_4_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_5_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_5_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + ], + "item": null + } + }, + "device": null, + "model_dir": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "test_data": { + "_type": "znflow.CombinedConnections", + "value": { + "connections": [ + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "AL2_2_ConfigurationSelection_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_2_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_3_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_4_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_5_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + ], + "item": null + } + }, + "test_data_file": { + "_type": "pathlib.Path", + "value": "$nwd$/test-data.extxyz" + }, + "train_data_file": { + "_type": "pathlib.Path", + "value": "$nwd$/train-data.extxyz" + }, + "training": { + "_type": "pathlib.Path", + "value": "$nwd$/training.csv" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/MLModel" + } + }, + "final_Prediction": { + "data": { + "_type": "znflow.CombinedConnections", + "value": { + "connections": [ + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "AL2_2_ConfigurationSelection_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_2_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_3_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_4_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_5_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + ], + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "MACE", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/Prediction" + } + }, + "final_PredictionMetrics": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "energy_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/energy_df.csv" + }, + "forces_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/forces_df.csv" + }, + "plots_dir": { + "_type": "pathlib.Path", + "value": "$nwd$/plots" + }, + "stress_deviatoric_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_deviatoric_df.csv" + }, + "stress_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_df.csv" + }, + "stress_hydrostatic_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_hydrostatic_df.csv" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/PredictionMetrics" + } + }, + "final_ForceDecomposition": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "histogram_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/histogram.png" + }, + "rot_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/rot_force.png" + }, + "trans_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/trans_force.png" + }, + "vib_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/vib_force.png" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/ForceDecomposition" + } + }, + "final_BoxScale": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "ASEGeoOpt", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "mapping": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "BarycenterMapping", + "name": "final_BoxScale+mapping", + "remote": null, + "rev": null + } + }, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "MACE", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "model_outs": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "plot": { + "_type": "pathlib.Path", + "value": "$nwd$/energy.png" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/BoxScale" + } + }, + "final_BoxScale+mapping": { + "data": null, + "data_file": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final_BoxScale+mapping" + } } } \ No newline at end of file From 051570e6bf73f686e680d5c61f5cabc8904c6be3 Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Wed, 25 Oct 2023 09:43:17 +0200 Subject: [PATCH 2/5] mace md --- dvc.lock | 87 ++++++++----------- dvc.yaml | 24 +++++ main.ipynb | 84 +++++++----------- nodes/deployment/ASEMD/.gitignore | 3 + nodes/deployment/ASEMD/node-meta.json | 1 + .../ASEMD/steps_before_stopping.json | 1 + params.yaml | 15 ++++ zntrack.json | 68 +++++++++++++++ 8 files changed, 181 insertions(+), 102 deletions(-) create mode 100644 nodes/deployment/ASEMD/.gitignore create mode 100644 nodes/deployment/ASEMD/node-meta.json create mode 100644 nodes/deployment/ASEMD/steps_before_stopping.json diff --git a/dvc.lock b/dvc.lock index ad59c88..ee2b3aa 100644 --- a/dvc.lock +++ b/dvc.lock @@ -24801,73 +24801,62 @@ stages: deployment_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name deployment_ASEMD deps: - - path: nodes/deployment/ASEGeoOpt_1/model_outs - hash: md5 - md5: 64586897446153f477c052dd0e2579ad.dir - size: 11 - nfiles: 1 - - path: nodes/deployment/ASEGeoOpt_1/node-meta.json - hash: md5 - md5: 54dd4504d292044119e2c79c406e733a - size: 48 - - path: nodes/deployment/ASEGeoOpt_1/trajectory.h5 - hash: md5 - md5: e4085d4154e8332a3b657f797db78084 - size: 320328320 - - path: nodes/deployment/ASEMD_modifier_0/node-meta.json + - path: nodes/ASEGeoOpt/model_outs hash: md5 - md5: 7264caa634a50f37def33182dcffd544 - size: 48 - - path: nodes/deployment/ASEMD_thermostat/node-meta.json + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json hash: md5 - md5: 346b6344b61cb34e47fdcfa1ac9af9ce + md5: 336193404ed866dfebe5a4c56f8ef2f8 size: 48 - - path: nodes/final/MLModel/apax_model - hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv + - path: nodes/ASEGeoOpt/trajectory.h5 hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/final/MLModel/model hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: 5cd26388b4b64ec373bf78370dee605e.dir + size: 27454604 + nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 66a4548a27b7ed974fed6624b6cfd4fb size: 48 - - path: nodes/final/MLModel/train.log + - path: nodes/final/MLModel/test-data.extxyz hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz + md5: 64202d4a3d596e7f43e8167ea0c37013 + size: 5762003 + - path: nodes/final/MLModel/train-data.extxyz hash: md5 - md5: 62aefae4f1f98b786fd0043520826f43 + md5: 4deac4e2bc7b049de5daebdb315ccfda size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/training.csv hash: md5 - md5: a8f3d00578a4b86fc83b048a1d86dbfb - size: 5762003 + md5: f577ef2732d09ed8837f26f46602f18b + size: 132236 params: params.yaml: deployment_ASEMD: data_id: -1 - dump_rate: 1000 - init_temperature: + dump_rate: 10000 + pop_last: false repeat: - 1 - 1 - 1 - sampling_rate: 100 - steps: 100000 + sampling_rate: 1 + steps: 10000 + use_momenta: false + deployment_ASEMD+thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 outs: - path: nodes/deployment/ASEMD/metrics_dict.csv hash: md5 - md5: d81193a3ab4a85ef78ce4389252e2ef5 - size: 42133 + md5: 1cb6db95996cf1fe1b93dbd2b890ee16 + size: 431140 - path: nodes/deployment/ASEMD/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -24875,7 +24864,7 @@ stages: nfiles: 1 - path: nodes/deployment/ASEMD/node-meta.json hash: md5 - md5: 04b535af4f5165f7d0863ed4fbee9c5d + md5: c0aad72a0d0d09cd647d3275898cece7 size: 48 - path: nodes/deployment/ASEMD/steps_before_stopping.json hash: md5 @@ -24883,12 +24872,8 @@ stages: size: 2 - path: nodes/deployment/ASEMD/trajectory.h5 hash: md5 - md5: 12a5d06f241f0a66de2f5e518643af6f - size: 839641608 - - path: nodes/deployment/ASEMD/velocities_cache.json - hash: md5 - md5: 3c57ddb3cdf2b8b8fe7ea92c78290433 - size: 327902 + md5: 94eb86660306c89ce1ad7e8e0c6fb667 + size: 309365304 deployment_ApaxJaxMD: cmd: zntrack run ipsuite.nodes.ApaxJaxMD --name deployment_ApaxJaxMD deps: diff --git a/dvc.yaml b/dvc.yaml index 5f8fbda..7401a30 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -167,6 +167,7 @@ plots: x_label: Scale factor of the initial cell y: y y_label: predicted energy +- nodes/deployment/ASEMD/metrics_dict.csv: {} stages: AL2_0_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_0_ASEGeoOpt @@ -3467,6 +3468,29 @@ stages: - nodes/bootstrap_1/ConfigurationSelection_2/selected_configurations.json params: - bootstrap_1_ConfigurationSelection_2 + deployment_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name deployment_ASEMD + deps: + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/test-data.extxyz + - nodes/final/MLModel/train-data.extxyz + - nodes/final/MLModel/training.csv + metrics: + - nodes/deployment/ASEMD/node-meta.json: + cache: false + - nodes/deployment/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/deployment/ASEMD/metrics_dict.csv + - nodes/deployment/ASEMD/model + - nodes/deployment/ASEMD/trajectory.h5 + params: + - deployment_ASEMD + - deployment_ASEMD+thermostat evaluation_BoxScale: cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale deps: diff --git a/main.ipynb b/main.ipynb index ba83b55..c568ff8 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-24 18:32:33,928 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-25 09:02:30,274 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -144,10 +144,10 @@ "output_type": "stream", "text": [ "An NVIDIA GPU may be present on this machine, but a CUDA-enabled jaxlib is not installed. Falling back to cpu.\n", - "2023-10-24 18:32:36.292702: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", - "2023-10-24 18:32:36.292720: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", - "2023-10-24 18:32:36.292734: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", - "2023-10-24 18:32:37.044143: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" + "2023-10-25 09:02:32.591984: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", + "2023-10-25 09:02:32.592008: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", + "2023-10-25 09:02:32.592023: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", + "2023-10-25 09:02:33.354774: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" ] } ], @@ -602,81 +602,63 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Build the graph" + "# Deployment" ] }, { "cell_type": "code", "execution_count": 14, "metadata": {}, + "outputs": [], + "source": [ + "with project.group(\"deployment\") as deployment:\n", + " md = ips.calculators.ASEMD(\n", + " model=model,\n", + " data=geopt.atoms,\n", + " data_id=-1,\n", + " thermostat=thermostat,\n", + " steps=10000,\n", + " sampling_rate=1,\n", + " dump_rate=10000,\n", + " )" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Build the graph" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name final_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name final_Prediction --force ...'\n", - "\u0000Running DVC command: 'stage add --name final_PredictionMetrics --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" + "Running DVC command: 'stage add --name deployment_ASEMD --force ...'\n" ] }, { "name": "stderr", "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name final_ForceDecomposition --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", "text": [ "\u0000" ] }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name final_BoxScale --force ...'\n" - ] - }, { "name": "stdout", "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", "text": [ "\u0000" ] } ], "source": [ - "project.build(nodes=[final])" + "project.build(nodes=[deployment])" ] }, { diff --git a/nodes/deployment/ASEMD/.gitignore b/nodes/deployment/ASEMD/.gitignore new file mode 100644 index 0000000..c226ddb --- /dev/null +++ b/nodes/deployment/ASEMD/.gitignore @@ -0,0 +1,3 @@ +/metrics_dict.csv +/trajectory.h5 +/model diff --git a/nodes/deployment/ASEMD/node-meta.json b/nodes/deployment/ASEMD/node-meta.json new file mode 100644 index 0000000..c359eeb --- /dev/null +++ b/nodes/deployment/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "18dc07a1-e4eb-43f6-993e-672a693d334d"} \ No newline at end of file diff --git a/nodes/deployment/ASEMD/steps_before_stopping.json b/nodes/deployment/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/deployment/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/params.yaml b/params.yaml index 704db0e..5405c0b 100644 --- a/params.yaml +++ b/params.yaml @@ -911,6 +911,21 @@ bootstrap_1_ConfigurationSelection_1: bootstrap_1_ConfigurationSelection_2: n_configurations: 20 seed: 1234 +deployment_ASEMD: + data_id: -1 + dump_rate: 10000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + steps: 10000 + use_momenta: false +deployment_ASEMD+thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 evaluation_BoxScale: data_id: -1 num: 50 diff --git a/zntrack.json b/zntrack.json index 626c09d..081a3a4 100644 --- a/zntrack.json +++ b/zntrack.json @@ -14776,5 +14776,73 @@ "_type": "pathlib.Path", "value": "nodes/final_BoxScale+mapping" } + }, + "deployment_ASEMD": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "ASEGeoOpt", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "MACE", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "model_outs": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "modifier": null, + "thermostat": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "LangevinThermostat", + "name": "deployment_ASEMD+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/deployment/ASEMD" + } + }, + "deployment_ASEMD+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/deployment_ASEMD+thermostat" + } } } \ No newline at end of file From 31b43c1b8234ac374572030b0fe6bb00c6b01085 Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Wed, 25 Oct 2023 14:22:01 +0200 Subject: [PATCH 3/5] smaller l, retrain faster model --- config/mace.yaml | 4 +- dvc.lock | 156 +++++++++--------- nodes/deployment/ASEMD/node-meta.json | 2 +- nodes/deployment/Prediction/.gitignore | 1 + nodes/final/BoxScale/node-meta.json | 2 +- nodes/final/ForceDecomposition/node-meta.json | 2 +- .../final/ForceDecomposition/rot_forces.json | 12 +- .../ForceDecomposition/trans_forces.json | 12 +- .../final/ForceDecomposition/vib_forces.json | 12 +- .../wasserstein_distance.json | 24 +-- nodes/final/MLModel/node-meta.json | 2 +- nodes/final/Prediction/node-meta.json | 2 +- .../PredictionMetrics/deviat_stress.json | 12 +- nodes/final/PredictionMetrics/energy.json | 12 +- nodes/final/PredictionMetrics/forces.json | 12 +- .../final/PredictionMetrics/hydro_stress.json | 12 +- nodes/final/PredictionMetrics/node-meta.json | 2 +- nodes/final/PredictionMetrics/stress.json | 12 +- 18 files changed, 147 insertions(+), 146 deletions(-) create mode 100644 nodes/deployment/Prediction/.gitignore diff --git a/config/mace.yaml b/config/mace.yaml index f660d2a..b92ecb0 100644 --- a/config/mace.yaml +++ b/config/mace.yaml @@ -10,7 +10,7 @@ batch_size: 4 num_channels: 16 max_L: 1 correlation: 3 -r_max: 4.5 +r_max: 5.0 forces_weight: 100 stress_weight: 1.0 @@ -31,6 +31,6 @@ valid_batch_size: 6 eval_interval: 1 num_cutoff_basis: 5 -num_interactions: 2 +num_interactions: 1 num_radial_basis: 8 seed: 42 diff --git a/dvc.lock b/dvc.lock index ee2b3aa..e6f1e14 100644 --- a/dvc.lock +++ b/dvc.lock @@ -10456,10 +10456,10 @@ stages: max_num_epochs: 1200 num_channels: 16 num_cutoff_basis: 5 - num_interactions: 2 + num_interactions: 1 num_radial_basis: 8 patience: 20 - r_max: 4.5 + r_max: 5.0 seed: 42 start_swa: 600 stress_weight: 1.0 @@ -10468,12 +10468,12 @@ stages: outs: - path: nodes/final/MLModel/model hash: md5 - md5: 5cd26388b4b64ec373bf78370dee605e.dir - size: 27454604 + md5: 56b4b94e7bc497a3f36fc892c035efc9.dir + size: 24499044 nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: 66a4548a27b7ed974fed6624b6cfd4fb + md5: 566eaccaba06eeaa07ddc49fd7e57603 size: 48 - path: nodes/final/MLModel/test-data.extxyz hash: md5 @@ -10485,8 +10485,8 @@ stages: size: 18864393 - path: nodes/final/MLModel/training.csv hash: md5 - md5: f577ef2732d09ed8837f26f46602f18b - size: 132236 + md5: 7d7d7341eab0d1088677a790cc523140 + size: 165968 final_BoxScale: cmd: zntrack run ipsuite.nodes.BoxScale --name final_BoxScale deps: @@ -10505,12 +10505,12 @@ stages: size: 1410008 - path: nodes/final/MLModel/model hash: md5 - md5: 5cd26388b4b64ec373bf78370dee605e.dir - size: 27454604 + md5: 56b4b94e7bc497a3f36fc892c035efc9.dir + size: 24499044 nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: 66a4548a27b7ed974fed6624b6cfd4fb + md5: 566eaccaba06eeaa07ddc49fd7e57603 size: 48 - path: nodes/final/MLModel/test-data.extxyz hash: md5 @@ -10522,8 +10522,8 @@ stages: size: 18864393 - path: nodes/final/MLModel/training.csv hash: md5 - md5: f577ef2732d09ed8837f26f46602f18b - size: 132236 + md5: 7d7d7341eab0d1088677a790cc523140 + size: 165968 params: params.yaml: final_BoxScale: @@ -10536,16 +10536,16 @@ stages: outs: - path: nodes/final/BoxScale/atoms.h5 hash: md5 - md5: 16b0c28b73d4d6540b5015c37089602b + md5: 83c3e5b43a6b3f03371ca667cb121266 size: 2199840 - path: nodes/final/BoxScale/energies.csv hash: md5 - md5: d6b159abddb5c94cf27510aa9e9b10d4 - size: 3530 + md5: ccbe8834081522e7a656aca0e218e8df + size: 3514 - path: nodes/final/BoxScale/energy.png hash: md5 - md5: 49ef469bc1130cf77c2304eb9a47ccae - size: 24282 + md5: 63ce6c0319cdcc6032a0404934a2cd28 + size: 25558 - path: nodes/final/BoxScale/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -10553,7 +10553,7 @@ stages: nfiles: 1 - path: nodes/final/BoxScale/node-meta.json hash: md5 - md5: c7afc673e234ae1ec0fe3a3e5702bd5e + md5: c2cffbca569482b319d6295f5d1a6971 size: 48 final_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction @@ -10620,12 +10620,12 @@ stages: size: 48 - path: nodes/final/MLModel/model hash: md5 - md5: 5cd26388b4b64ec373bf78370dee605e.dir - size: 27454604 + md5: 56b4b94e7bc497a3f36fc892c035efc9.dir + size: 24499044 nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: 66a4548a27b7ed974fed6624b6cfd4fb + md5: 566eaccaba06eeaa07ddc49fd7e57603 size: 48 - path: nodes/final/MLModel/test-data.extxyz hash: md5 @@ -10637,126 +10637,126 @@ stages: size: 18864393 - path: nodes/final/MLModel/training.csv hash: md5 - md5: f577ef2732d09ed8837f26f46602f18b - size: 132236 + md5: 7d7d7341eab0d1088677a790cc523140 + size: 165968 outs: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 409c6119a12408ba11ffe557b5461acc + md5: 477cac818799161703762bcf82e3fe78 size: 2370680 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 46aab419a4644d0a634e8e63117cd916 + md5: 3446ff23139ad08a94d8d751ca6f965d size: 48 final_ForceDecomposition: cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition deps: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 409c6119a12408ba11ffe557b5461acc + md5: 477cac818799161703762bcf82e3fe78 size: 2370680 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 46aab419a4644d0a634e8e63117cd916 + md5: 3446ff23139ad08a94d8d751ca6f965d size: 48 outs: - path: nodes/final/ForceDecomposition/histogram.png hash: md5 - md5: 2369bafe7bdc2f7b8bd93a5ac958dd3c - size: 124275 + md5: 08bdeb6f0da8bfc08389d5fca6e49aad + size: 123497 - path: nodes/final/ForceDecomposition/node-meta.json hash: md5 - md5: 323e5420ec8c7b08f74489fcdaf99f2e + md5: 2890ea12ee999d2fb3fb495f2311e307 size: 48 - path: nodes/final/ForceDecomposition/rot_force.png hash: md5 - md5: c528d52c7623e985a79d6bc7687fb173 - size: 55644 + md5: 0d95cec498a3e23cf789522cba9774d1 + size: 56303 - path: nodes/final/ForceDecomposition/rot_forces.json hash: md5 - md5: 89b3ca7c513904928777cb3059d40aee - size: 190 + md5: 9cdc5aa98ccdbfb87f53d66c89e35f7a + size: 191 - path: nodes/final/ForceDecomposition/trans_force.png hash: md5 - md5: 5fbf730090b9b972d22c29eabfc28bbb - size: 59625 + md5: 9c0a729b7892b71b4776ece31de29ae7 + size: 59538 - path: nodes/final/ForceDecomposition/trans_forces.json hash: md5 - md5: f480f15e005244cf64556243492ca50d - size: 191 + md5: a3cffae5cd3bcc713bff2073a4a410cb + size: 190 - path: nodes/final/ForceDecomposition/vib_force.png hash: md5 - md5: 267d352f755541fc6cd490100c966a96 - size: 84683 + md5: 9f8689f3cd4fcc06817a6a03397f06ec + size: 86179 - path: nodes/final/ForceDecomposition/vib_forces.json hash: md5 - md5: 8c19bcfc36313cb1c3076257a926d77d - size: 189 + md5: 63a6040ed313b6dc6587bc83abc9b61c + size: 190 - path: nodes/final/ForceDecomposition/wasserstein_distance.json hash: md5 - md5: 0d3ccad7040e78fb45df3ade2d24af6a - size: 549 + md5: 38c8baec302e52513102b05573690c5b + size: 546 final_PredictionMetrics: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics deps: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 409c6119a12408ba11ffe557b5461acc + md5: 477cac818799161703762bcf82e3fe78 size: 2370680 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 46aab419a4644d0a634e8e63117cd916 + md5: 3446ff23139ad08a94d8d751ca6f965d size: 48 outs: - path: nodes/final/PredictionMetrics/deviat_stress.json hash: md5 - md5: 27ffb68fcb3f7bcdc01733dc9bc11594 - size: 207 + md5: fa3ece06b1a7413b418c6d54cdaa3e8e + size: 209 - path: nodes/final/PredictionMetrics/energy.json hash: md5 - md5: afdb9a5256e5c402b93370a3cd9152f1 - size: 193 + md5: 2d0b76e1b24b7098e680d4104e79fb4f + size: 196 - path: nodes/final/PredictionMetrics/energy_df.csv hash: md5 - md5: a93b758eba0578bad3c0a4965b0e95a2 - size: 4446 + md5: 7d35dfb582d30f8420d29875d95b516d + size: 4464 - path: nodes/final/PredictionMetrics/forces.json hash: md5 - md5: 5ddbcd2fb47598b2941ba8d6809d7163 - size: 191 + md5: d5544e355eddd8ebf4ca17c40c4d5743 + size: 188 - path: nodes/final/PredictionMetrics/forces_df.csv hash: md5 - md5: 188779d9c95b7c80a87d4216e2a7da36 - size: 5998074 + md5: a4f6de7b38fca16fd754963742a43791 + size: 5998276 - path: nodes/final/PredictionMetrics/hydro_stress.json hash: md5 - md5: ecc289ce50aab7439d32966e5644e7a5 - size: 210 + md5: d5c1101d6578464fbfb1a661f4ba61eb + size: 208 - path: nodes/final/PredictionMetrics/node-meta.json hash: md5 - md5: ffc67c6088e3568fe2083a2232069600 + md5: 99a923b650b761b1313a5c6199dd3232 size: 48 - path: nodes/final/PredictionMetrics/plots hash: md5 - md5: e838a249bcd89d49c3d0369c85a79016.dir - size: 313099 + md5: a3dcd01dd0e1ce6c3eaf2ae1cf4ce63f.dir + size: 319645 nfiles: 5 - path: nodes/final/PredictionMetrics/stress.json hash: md5 - md5: 9722c03f496fa4a2a5c3f87b7828ccbf - size: 208 + md5: 763a3054d4b148bd39baf88d7b11dbaf + size: 209 - path: nodes/final/PredictionMetrics/stress_deviatoric_df.csv hash: md5 - md5: 2faaac7992bd6d0e7bdac1fe681caf6c - size: 44348 + md5: f2def190d36f775be682a07e3addb938 + size: 44341 - path: nodes/final/PredictionMetrics/stress_df.csv hash: md5 - md5: de06f454fdf0fe04a94751eb48572602 - size: 43289 + md5: 7dc33dc889b07bc8ccc97fc68407c28a + size: 43321 - path: nodes/final/PredictionMetrics/stress_hydrostatic_df.csv hash: md5 - md5: 5e4b6fc05f7f27923fe8bac94f60936f - size: 4875 + md5: 7e53dadaabdda6f23eb6e43175575054 + size: 4866 bootstrap_1_ASEMD_checker_list_0: cmd: zntrack run ipsuite.nodes.ThresholdCheck --name bootstrap_1_ASEMD_checker_list_0 --meta-only @@ -24816,12 +24816,12 @@ stages: size: 1410008 - path: nodes/final/MLModel/model hash: md5 - md5: 5cd26388b4b64ec373bf78370dee605e.dir - size: 27454604 + md5: 56b4b94e7bc497a3f36fc892c035efc9.dir + size: 24499044 nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: 66a4548a27b7ed974fed6624b6cfd4fb + md5: 566eaccaba06eeaa07ddc49fd7e57603 size: 48 - path: nodes/final/MLModel/test-data.extxyz hash: md5 @@ -24833,8 +24833,8 @@ stages: size: 18864393 - path: nodes/final/MLModel/training.csv hash: md5 - md5: f577ef2732d09ed8837f26f46602f18b - size: 132236 + md5: 7d7d7341eab0d1088677a790cc523140 + size: 165968 params: params.yaml: deployment_ASEMD: @@ -24855,8 +24855,8 @@ stages: outs: - path: nodes/deployment/ASEMD/metrics_dict.csv hash: md5 - md5: 1cb6db95996cf1fe1b93dbd2b890ee16 - size: 431140 + md5: a2f75c94d774df38b81fbe35af6b2f31 + size: 431190 - path: nodes/deployment/ASEMD/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -24864,7 +24864,7 @@ stages: nfiles: 1 - path: nodes/deployment/ASEMD/node-meta.json hash: md5 - md5: c0aad72a0d0d09cd647d3275898cece7 + md5: 0a90ae16b982f647d7343b8b46ee5521 size: 48 - path: nodes/deployment/ASEMD/steps_before_stopping.json hash: md5 @@ -24872,7 +24872,7 @@ stages: size: 2 - path: nodes/deployment/ASEMD/trajectory.h5 hash: md5 - md5: 94eb86660306c89ce1ad7e8e0c6fb667 + md5: ce008ed2e6a1ccf16d3b932fba68826f size: 309365304 deployment_ApaxJaxMD: cmd: zntrack run ipsuite.nodes.ApaxJaxMD --name deployment_ApaxJaxMD diff --git a/nodes/deployment/ASEMD/node-meta.json b/nodes/deployment/ASEMD/node-meta.json index c359eeb..74eea1e 100644 --- a/nodes/deployment/ASEMD/node-meta.json +++ b/nodes/deployment/ASEMD/node-meta.json @@ -1 +1 @@ -{"uuid": "18dc07a1-e4eb-43f6-993e-672a693d334d"} \ No newline at end of file +{"uuid": "7abb0273-77d1-4f89-8e71-9cd0a7d1589a"} \ No newline at end of file diff --git a/nodes/deployment/Prediction/.gitignore b/nodes/deployment/Prediction/.gitignore new file mode 100644 index 0000000..588760b --- /dev/null +++ b/nodes/deployment/Prediction/.gitignore @@ -0,0 +1 @@ +/atoms.h5 diff --git a/nodes/final/BoxScale/node-meta.json b/nodes/final/BoxScale/node-meta.json index 3e739f1..b903da2 100644 --- a/nodes/final/BoxScale/node-meta.json +++ b/nodes/final/BoxScale/node-meta.json @@ -1 +1 @@ -{"uuid": "e886a4ca-c6e4-4828-9f21-0871f3a80f1a"} \ No newline at end of file +{"uuid": "dbf25dce-6eeb-4be6-9e8c-73c9d9ef2361"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/node-meta.json b/nodes/final/ForceDecomposition/node-meta.json index e51774c..bc5b01e 100644 --- a/nodes/final/ForceDecomposition/node-meta.json +++ b/nodes/final/ForceDecomposition/node-meta.json @@ -1 +1 @@ -{"uuid": "228bbfaa-2c9e-40f9-957a-2eb3439c194a"} \ No newline at end of file +{"uuid": "a068c778-ef53-402b-a98d-be3c4269ccce"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/rot_forces.json b/nodes/final/ForceDecomposition/rot_forces.json index cf2a219..b4d0c34 100644 --- a/nodes/final/ForceDecomposition/rot_forces.json +++ b/nodes/final/ForceDecomposition/rot_forces.json @@ -1,8 +1,8 @@ { - "rmse": 32.51537757262538, - "mse": 1057.2497786903896, - "mae": 11.410180432531305, - "max": 3064.0470491549536, - "lp4": 0.0957712432887105, - "rrmse": 0.5730478387101338 + "rmse": 33.25971998695237, + "mse": 1106.2089736104788, + "mae": 12.181484559324721, + "max": 3074.9967873087517, + "lp4": 0.09572226226008236, + "rrmse": 0.5861660567236766 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/trans_forces.json b/nodes/final/ForceDecomposition/trans_forces.json index 672677f..42df6fa 100644 --- a/nodes/final/ForceDecomposition/trans_forces.json +++ b/nodes/final/ForceDecomposition/trans_forces.json @@ -1,8 +1,8 @@ { - "rmse": 35.37453412308062, - "mse": 1251.3576644249952, - "mae": 12.633437545767137, - "max": 2997.5057391514642, - "lp4": 0.09337319538295494, - "rrmse": 0.6032312662446151 + "rmse": 35.89775312230615, + "mse": 1288.648679230041, + "mae": 13.045309745191348, + "max": 2995.9451299896737, + "lp4": 0.09304819805751909, + "rrmse": 0.6121535621066014 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/vib_forces.json b/nodes/final/ForceDecomposition/vib_forces.json index 4100f62..27d3428 100644 --- a/nodes/final/ForceDecomposition/vib_forces.json +++ b/nodes/final/ForceDecomposition/vib_forces.json @@ -1,8 +1,8 @@ { - "rmse": 70.78552288817863, - "mse": 5010.59025055286, - "mae": 34.08500920371859, - "max": 3469.7400889249216, - "lp4": 0.12449212292050343, - "rrmse": 0.10466855556551746 + "rmse": 77.51730652769538, + "mse": 6008.932811308685, + "mae": 42.179908916575336, + "max": 3465.204078225736, + "lp4": 0.12508097028792356, + "rrmse": 0.11462265410401215 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/wasserstein_distance.json b/nodes/final/ForceDecomposition/wasserstein_distance.json index c474d4b..be9ce5f 100644 --- a/nodes/final/ForceDecomposition/wasserstein_distance.json +++ b/nodes/final/ForceDecomposition/wasserstein_distance.json @@ -1,22 +1,22 @@ { "all": { - "vib": 1.3276118730257799e-06, - "rot": 8.16473539847946e-06, - "trans": 1.355394647467079e-05 + "vib": 1.5274871182393216e-06, + "rot": 1.0008385327168332e-05, + "trans": 1.3218120248836524e-05 }, "trans": { - "vib": 2.457647298480008e-06, - "rot": 6.351965737503598e-06, - "trans": 1.9845442292845558e-05 + "vib": 2.387997375041298e-06, + "rot": 5.9620995769682e-06, + "trans": 1.9933942322016747e-05 }, "rot": { - "vib": 1.8055757590136876e-06, - "rot": 1.3000535965036132e-05, - "trans": 2.2803790188060684e-05 + "vib": 2.1021641366412e-06, + "rot": 1.4145660894598899e-05, + "trans": 2.4399885703829677e-05 }, "vib": { - "vib": 3.046294423129533e-06, - "rot": 6.601211815964636e-06, - "trans": 1.0481499589692881e-05 + "vib": 3.488434227453035e-06, + "rot": 6.749971518859646e-06, + "trans": 9.471100794500018e-06 } } \ No newline at end of file diff --git a/nodes/final/MLModel/node-meta.json b/nodes/final/MLModel/node-meta.json index 9a6a8cd..b2bdee4 100644 --- a/nodes/final/MLModel/node-meta.json +++ b/nodes/final/MLModel/node-meta.json @@ -1 +1 @@ -{"uuid": "9a69336f-ddbd-4ccf-aa3d-337813983063"} \ No newline at end of file +{"uuid": "dc29e0b6-75ef-44a6-aca9-438b997db089"} \ No newline at end of file diff --git a/nodes/final/Prediction/node-meta.json b/nodes/final/Prediction/node-meta.json index 95bc877..a2054bc 100644 --- a/nodes/final/Prediction/node-meta.json +++ b/nodes/final/Prediction/node-meta.json @@ -1 +1 @@ -{"uuid": "ef0b444e-3dbd-4be5-9208-8c17ce03bc35"} \ No newline at end of file +{"uuid": "4b0d92e6-79d2-4d0c-a36a-cfb109f4e97e"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/deviat_stress.json b/nodes/final/PredictionMetrics/deviat_stress.json index 2ba2ba9..378549a 100644 --- a/nodes/final/PredictionMetrics/deviat_stress.json +++ b/nodes/final/PredictionMetrics/deviat_stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0001551768163187029, - "mse": 2.4079844322808463e-08, - "mae": 0.00010446698814351905, - "max": 0.001207260374464789, - "lp4": 1.6548983702302998e-06, - "rrmse": 0.087316097697206 + "rmse": 0.00020004247362385565, + "mse": 4.001699125355098e-08, + "mae": 0.00014285046108591812, + "max": 0.0014042121263724543, + "lp4": 2.005547532463016e-06, + "rrmse": 0.11256145463545064 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/energy.json b/nodes/final/PredictionMetrics/energy.json index 073efed..2b8e8cd 100644 --- a/nodes/final/PredictionMetrics/energy.json +++ b/nodes/final/PredictionMetrics/energy.json @@ -1,8 +1,8 @@ { - "rmse": 0.4357056460981634, - "mse": 0.18983941004181804, - "mae": 0.3507838804267868, - "max": 0.9512724052765407, - "lp4": 0.01659946133657258, - "rrmse": 0.0384461248342533 + "rmse": 0.3816330048584304, + "mse": 0.14564375039727476, + "mae": 0.2948683023326642, + "max": 1.0919865894684335, + "lp4": 0.015624968752600827, + "rrmse": 0.033674822158152096 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/forces.json b/nodes/final/PredictionMetrics/forces.json index aab9891..57266ee 100644 --- a/nodes/final/PredictionMetrics/forces.json +++ b/nodes/final/PredictionMetrics/forces.json @@ -1,8 +1,8 @@ { - "rmse": 101.38880548546568, - "mse": 10279.689877769595, - "mae": 36.329226738307085, - "max": 7653.194886842659, - "lp4": 0.23446124370135576, - "rrmse": 0.1360186366668367 + "rmse": 106.2364726315952, + "mse": 11286.188117203677, + "mae": 45.06142821365048, + "max": 7553.355331170942, + "lp4": 0.2331244934584191, + "rrmse": 0.1425220476999776 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/hydro_stress.json b/nodes/final/PredictionMetrics/hydro_stress.json index 8c89b8b..269db98 100644 --- a/nodes/final/PredictionMetrics/hydro_stress.json +++ b/nodes/final/PredictionMetrics/hydro_stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0004302149857682335, - "mse": 1.8508493397956132e-07, - "mae": 0.0003428312927591369, - "max": 0.0016376526771347197, - "lp4": 1.9136812603361384e-05, - "rrmse": 0.049402420057397776 + "rmse": 0.0004016784205420893, + "mse": 1.6134555352918755e-07, + "mae": 0.0002691958261022655, + "max": 0.0019140547817806876, + "lp4": 2.1120398001135868e-05, + "rrmse": 0.0461255110027774 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/node-meta.json b/nodes/final/PredictionMetrics/node-meta.json index c62fe47..cdbc04b 100644 --- a/nodes/final/PredictionMetrics/node-meta.json +++ b/nodes/final/PredictionMetrics/node-meta.json @@ -1 +1 @@ -{"uuid": "56819114-1680-4c4d-83fa-a6883fc52b2f"} \ No newline at end of file +{"uuid": "65f95f12-5518-4e28-9dba-3ef31d0d8ba8"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/stress.json b/nodes/final/PredictionMetrics/stress.json index 248414b..745da7b 100644 --- a/nodes/final/PredictionMetrics/stress.json +++ b/nodes/final/PredictionMetrics/stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0002928733895662008, - "mse": 8.57748223159956e-08, - "mae": 0.00018733403894056124, - "max": 0.0019135703270416196, - "lp4": 3.1030175904490696e-06, - "rrmse": 0.05209407188753286 + "rmse": 0.00030626596681633897, + "mse": 9.379884242994684e-08, + "mae": 0.0001967739354739212, + "max": 0.0020920243051927023, + "lp4": 3.3762197883008358e-06, + "rrmse": 0.05447624079356225 } \ No newline at end of file From 73b515d381cd07a2c8c2b5fa1549290246938721 Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Thu, 26 Oct 2023 14:20:35 +0200 Subject: [PATCH 4/5] AIMD metrics --- .gitignore | 3 +- data.dvc | 6 + dvc.lock | 224 +++++++++++++++++ dvc.yaml | 210 +++++++++++----- main.ipynb | 148 ++++++++++- nodes/final/AddData/.gitignore | 1 + nodes/final/AddData/node-meta.json | 1 + nodes/final/ConfigurationSelection/.gitignore | 1 + .../ConfigurationSelection/node-meta.json | 1 + .../final/ConfigurationSelection_1/.gitignore | 1 + .../ConfigurationSelection_1/node-meta.json | 1 + nodes/final/ForceDecomposition_1/.gitignore | 4 + .../final/ForceDecomposition_1/node-meta.json | 1 + .../ForceDecomposition_1/rot_forces.json | 8 + .../ForceDecomposition_1/trans_forces.json | 8 + .../ForceDecomposition_1/vib_forces.json | 8 + .../wasserstein_distance.json | 22 ++ nodes/final/PredictionMetrics_1/.gitignore | 6 + .../PredictionMetrics_1/deviat_stress.json | 1 + nodes/final/PredictionMetrics_1/energy.json | 8 + nodes/final/PredictionMetrics_1/forces.json | 8 + .../PredictionMetrics_1/hydro_stress.json | 1 + .../final/PredictionMetrics_1/node-meta.json | 1 + nodes/final/PredictionMetrics_1/stress.json | 1 + nodes/final/Prediction_1/.gitignore | 1 + nodes/final/Prediction_1/node-meta.json | 1 + params.yaml | 12 + zntrack.json | 232 ++++++++++++++++-- 28 files changed, 832 insertions(+), 88 deletions(-) create mode 100644 data.dvc create mode 100644 nodes/final/AddData/.gitignore create mode 100644 nodes/final/AddData/node-meta.json create mode 100644 nodes/final/ConfigurationSelection/.gitignore create mode 100644 nodes/final/ConfigurationSelection/node-meta.json create mode 100644 nodes/final/ConfigurationSelection_1/.gitignore create mode 100644 nodes/final/ConfigurationSelection_1/node-meta.json create mode 100644 nodes/final/ForceDecomposition_1/.gitignore create mode 100644 nodes/final/ForceDecomposition_1/node-meta.json create mode 100644 nodes/final/ForceDecomposition_1/rot_forces.json create mode 100644 nodes/final/ForceDecomposition_1/trans_forces.json create mode 100644 nodes/final/ForceDecomposition_1/vib_forces.json create mode 100644 nodes/final/ForceDecomposition_1/wasserstein_distance.json create mode 100644 nodes/final/PredictionMetrics_1/.gitignore create mode 100644 nodes/final/PredictionMetrics_1/deviat_stress.json create mode 100644 nodes/final/PredictionMetrics_1/energy.json create mode 100644 nodes/final/PredictionMetrics_1/forces.json create mode 100644 nodes/final/PredictionMetrics_1/hydro_stress.json create mode 100644 nodes/final/PredictionMetrics_1/node-meta.json create mode 100644 nodes/final/PredictionMetrics_1/stress.json create mode 100644 nodes/final/Prediction_1/.gitignore create mode 100644 nodes/final/Prediction_1/node-meta.json diff --git a/.gitignore b/.gitignore index 5a462b8..eb90618 100644 --- a/.gitignore +++ b/.gitignore @@ -162,4 +162,5 @@ cython_debug/ /dftd3.dat /GTH_POTENTIALS slurm-* -mdsuite/ \ No newline at end of file +mdsuite/ +/data diff --git a/data.dvc b/data.dvc new file mode 100644 index 0000000..b2f5b0d --- /dev/null +++ b/data.dvc @@ -0,0 +1,6 @@ +outs: +- md5: 3aa12bf307cc28e7f98aa6907ab7be2f.dir + size: 481107836 + nfiles: 1 + hash: md5 + path: data diff --git a/dvc.lock b/dvc.lock index e6f1e14..4ffad88 100644 --- a/dvc.lock +++ b/dvc.lock @@ -27562,3 +27562,227 @@ stages: hash: md5 md5: 9ee335c752c4d5577011c881bff26eb5 size: 469216 + final_AddData: + cmd: zntrack run ipsuite.nodes.AddData --name final_AddData + deps: + - path: data/aimd_360K.extxyz + hash: md5 + md5: 381d0eed5fb9a93d07c2100df9f58c76 + size: 481107836 + params: + params.yaml: + final_AddData: + lines_to_read: + outs: + - path: nodes/final/AddData/atoms.h5 + hash: md5 + md5: 7326ed23cf6839c1d672dbb367af54be + size: 259998432 + - path: nodes/final/AddData/node-meta.json + hash: md5 + md5: ec9d185b8e804fd00984421b23a4173a + size: 48 + final_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name final_ConfigurationSelection + deps: + - path: nodes/final/AddData/atoms.h5 + hash: md5 + md5: 7326ed23cf6839c1d672dbb367af54be + size: 259998432 + - path: nodes/final/AddData/node-meta.json + hash: md5 + md5: ec9d185b8e804fd00984421b23a4173a + size: 48 + params: + params.yaml: + final_ConfigurationSelection: + indices: + _type: slice + value: + start: 2000 + step: 1 + stop: + outs: + - path: nodes/final/ConfigurationSelection/node-meta.json + hash: md5 + md5: f5f0853a8339091ba6981784e32847cf + size: 48 + - path: nodes/final/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: dac85c4754f4d96d05cd4a409413701e + size: 142046 + final_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name final_ConfigurationSelection_1 + deps: + - path: nodes/final/ConfigurationSelection/node-meta.json + hash: md5 + md5: f5f0853a8339091ba6981784e32847cf + size: 48 + - path: nodes/final/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: dac85c4754f4d96d05cd4a409413701e + size: 142046 + params: + params.yaml: + final_ConfigurationSelection_1: + n_configurations: 100 + seed: 1234 + outs: + - path: nodes/final/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: 35ffa5b767dab20caee6373082e5fbc6 + size: 48 + - path: nodes/final/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: 8fadc160ffc2750e0c9f5b4eec0efbdd + size: 1439 + final_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction_1 + deps: + - path: nodes/final/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: 35ffa5b767dab20caee6373082e5fbc6 + size: 48 + - path: nodes/final/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: 8fadc160ffc2750e0c9f5b4eec0efbdd + size: 1439 + - path: nodes/final/MLModel/model + hash: md5 + md5: 56b4b94e7bc497a3f36fc892c035efc9.dir + size: 24499044 + nfiles: 8 + - path: nodes/final/MLModel/node-meta.json + hash: md5 + md5: 566eaccaba06eeaa07ddc49fd7e57603 + size: 48 + - path: nodes/final/MLModel/test-data.extxyz + hash: md5 + md5: 64202d4a3d596e7f43e8167ea0c37013 + size: 5762003 + - path: nodes/final/MLModel/train-data.extxyz + hash: md5 + md5: 4deac4e2bc7b049de5daebdb315ccfda + size: 18864393 + - path: nodes/final/MLModel/training.csv + hash: md5 + md5: 7d7d7341eab0d1088677a790cc523140 + size: 165968 + outs: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: 898e36c082cc6f8c7a9d8b8bce365bc5 + size: 2197792 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: 1bf6dc56b1746d96f476c189d4923e2d + size: 48 + final_PredictionMetrics_1: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics_1 + deps: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: 898e36c082cc6f8c7a9d8b8bce365bc5 + size: 2197792 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: 1bf6dc56b1746d96f476c189d4923e2d + size: 48 + outs: + - path: nodes/final/PredictionMetrics_1/deviat_stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/energy.json + hash: md5 + md5: 3993d6c4d001b6cef297aa4bae443020 + size: 187 + - path: nodes/final/PredictionMetrics_1/energy_df.csv + hash: md5 + md5: d8b8cea29a97790ecb584e463aa58c95 + size: 4268 + - path: nodes/final/PredictionMetrics_1/forces.json + hash: md5 + md5: 3a0a40f61991cd38d6c11ef75e4775ef + size: 191 + - path: nodes/final/PredictionMetrics_1/forces_df.csv + hash: md5 + md5: 2176f09f0ba18203b40fe746c8becc4f + size: 5207136 + - path: nodes/final/PredictionMetrics_1/hydro_stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/node-meta.json + hash: md5 + md5: 3db990d45a14d5acbcc95a7e3c26ee76 + size: 48 + - path: nodes/final/PredictionMetrics_1/plots + hash: md5 + md5: c5462e338e3b6749a63e318af300bfee.dir + size: 166307 + nfiles: 2 + - path: nodes/final/PredictionMetrics_1/stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/stress_deviatoric_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + - path: nodes/final/PredictionMetrics_1/stress_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + - path: nodes/final/PredictionMetrics_1/stress_hydrostatic_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + final_ForceDecomposition_1: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition_1 + deps: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: 898e36c082cc6f8c7a9d8b8bce365bc5 + size: 2197792 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: 1bf6dc56b1746d96f476c189d4923e2d + size: 48 + outs: + - path: nodes/final/ForceDecomposition_1/histogram.png + hash: md5 + md5: bd7046dc810ab6a09307961d8e6693d9 + size: 122963 + - path: nodes/final/ForceDecomposition_1/node-meta.json + hash: md5 + md5: 10f74fe6b05d9a1c86929ec6e04b3a54 + size: 48 + - path: nodes/final/ForceDecomposition_1/rot_force.png + hash: md5 + md5: cb8885ead711a14ea848ba1c12e96894 + size: 92117 + - path: nodes/final/ForceDecomposition_1/rot_forces.json + hash: md5 + md5: 210419d663d8044f45ed5743b8e9d287 + size: 188 + - path: nodes/final/ForceDecomposition_1/trans_force.png + hash: md5 + md5: 7c47351d0f1108cb9f56c20e9065cd84 + size: 79117 + - path: nodes/final/ForceDecomposition_1/trans_forces.json + hash: md5 + md5: 7fe816df79d300c7c18aeaba55154edc + size: 191 + - path: nodes/final/ForceDecomposition_1/vib_force.png + hash: md5 + md5: a714635badbeeed33a70c04dd4c97aa1 + size: 103549 + - path: nodes/final/ForceDecomposition_1/vib_forces.json + hash: md5 + md5: daf8ae2dfeddc23a6349a5a6d955e3d8 + size: 190 + - path: nodes/final/ForceDecomposition_1/wasserstein_distance.json + hash: md5 + md5: d7f9c71409340b32f78949a3f14f6da5 + size: 547 diff --git a/dvc.yaml b/dvc.yaml index 7401a30..140529f 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -266,7 +266,7 @@ stages: - nodes/AL2_0/CP2KSinglePoint/atoms.h5 - nodes/AL2_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_0_CP2KSinglePoint_1 deps: @@ -285,7 +285,7 @@ stages: - nodes/AL2_0/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_0_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_0_ConfigurationSelection deps: @@ -386,7 +386,7 @@ stages: - nodes/AL2_0/MLModel/val_atoms.extxyz params: - AL2_0_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_0_MLModel_1 deps: @@ -453,7 +453,7 @@ stages: - nodes/AL2_0/MLModel_1/val_atoms.extxyz params: - AL2_0_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL2_1_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_1_ASEGeoOpt deps: @@ -551,7 +551,7 @@ stages: - nodes/AL2_1/CP2KSinglePoint/atoms.h5 - nodes/AL2_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_1_CP2KSinglePoint_1 deps: @@ -570,7 +570,7 @@ stages: - nodes/AL2_1/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_1_ConfigurationSelection deps: @@ -680,7 +680,7 @@ stages: - nodes/AL2_1/MLModel/val_atoms.extxyz params: - AL2_1_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_1_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_1_MLModel_1 deps: @@ -756,7 +756,7 @@ stages: - nodes/AL2_1/MLModel_1/val_atoms.extxyz params: - AL2_1_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL2_2_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_2_ASEGeoOpt deps: @@ -850,7 +850,7 @@ stages: - nodes/AL2_2/CP2KSinglePoint/atoms.h5 - nodes/AL2_2/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_2_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_2_CP2KSinglePoint_1 deps: @@ -866,7 +866,7 @@ stages: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_2_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_2_ConfigurationSelection deps: @@ -1020,7 +1020,7 @@ stages: - nodes/AL2_2/MLModel/val_atoms.extxyz params: - AL2_2_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_2_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_2_MLModel_1 deps: @@ -1041,7 +1041,7 @@ stages: - nodes/AL2_2/MLModel_1/val_atoms.extxyz params: - AL2_2_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL2_3_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_3_ASEGeoOpt deps: @@ -1132,7 +1132,7 @@ stages: - nodes/AL2_3/CP2KSinglePoint/atoms.h5 - nodes/AL2_3/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_3_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_3_CP2KSinglePoint_1 deps: @@ -1148,7 +1148,7 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_3_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_3_ConfigurationSelection deps: @@ -1221,7 +1221,7 @@ stages: - nodes/AL2_3/MLModel/val_atoms.extxyz params: - AL2_3_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_3_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_3_MLModel_1 deps: @@ -1251,7 +1251,7 @@ stages: - nodes/AL2_3/MLModel_1/val_atoms.extxyz params: - AL2_3_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL2_4_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_4_ASEGeoOpt deps: @@ -1342,7 +1342,7 @@ stages: - nodes/AL2_4/CP2KSinglePoint/atoms.h5 - nodes/AL2_4/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_4_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_4_CP2KSinglePoint_1 deps: @@ -1358,7 +1358,7 @@ stages: - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_4_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_4_ConfigurationSelection deps: @@ -1440,7 +1440,7 @@ stages: - nodes/AL2_4/MLModel/val_atoms.extxyz params: - AL2_4_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_4_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_4_MLModel_1 deps: @@ -1479,7 +1479,7 @@ stages: - nodes/AL2_4/MLModel_1/val_atoms.extxyz params: - AL2_4_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL2_5_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt deps: @@ -1570,7 +1570,7 @@ stages: - nodes/AL2_5/CP2KSinglePoint/atoms.h5 - nodes/AL2_5/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_5_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 deps: @@ -1586,7 +1586,7 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_5_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection deps: @@ -1677,7 +1677,7 @@ stages: - nodes/AL2_5/MLModel/val_atoms.extxyz params: - AL2_5_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_5_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_5_MLModel_1 deps: @@ -1725,7 +1725,7 @@ stages: - nodes/AL2_5/MLModel_1/val_atoms.extxyz params: - AL2_5_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL_0_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_0_ASEMD deps: @@ -1766,7 +1766,7 @@ stages: - nodes/AL_0/CP2KSinglePoint/atoms.h5 - nodes/AL_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_0_CP2KSinglePoint_1 deps: @@ -1785,7 +1785,7 @@ stages: - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - nodes/AL_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_0_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_0_ConfigurationSelection deps: @@ -1896,7 +1896,7 @@ stages: - nodes/AL_0/MLModel/val_atoms.extxyz params: - AL_0_MLModel - - config/apax_1.yaml: null + - config/apax_1.yaml: AL_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_0_MLModel_1 deps: @@ -1915,7 +1915,7 @@ stages: - nodes/AL_0/MLModel_1/val_atoms.extxyz params: - AL_0_MLModel_1 - - config/apax_2.yaml: null + - config/apax_2.yaml: AL_1_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_1_ASEMD deps: @@ -1956,7 +1956,7 @@ stages: - nodes/AL_1/CP2KSinglePoint/atoms.h5 - nodes/AL_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_1_CP2KSinglePoint_1 deps: @@ -1975,7 +1975,7 @@ stages: - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - nodes/AL_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_1_ConfigurationSelection deps: @@ -2092,7 +2092,7 @@ stages: - nodes/AL_1/MLModel/val_atoms.extxyz params: - AL_1_MLModel - - config/apax_1.yaml: null + - config/apax_1.yaml: AL_1_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_1_MLModel_1 deps: @@ -2117,7 +2117,7 @@ stages: - nodes/AL_1/MLModel_1/val_atoms.extxyz params: - AL_1_MLModel_1 - - config/apax_2.yaml: null + - config/apax_2.yaml: AL_2_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_2_ASEMD deps: @@ -2158,7 +2158,7 @@ stages: - nodes/AL_2/CP2KSinglePoint/atoms.h5 - nodes/AL_2/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_2_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_2_CP2KSinglePoint_1 deps: @@ -2177,7 +2177,7 @@ stages: - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL_2/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_2_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_2_ConfigurationSelection deps: @@ -2300,7 +2300,7 @@ stages: - nodes/AL_2/MLModel/val_atoms.extxyz params: - AL_2_MLModel - - config/apax_1.yaml: null + - config/apax_1.yaml: AL_2_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_2_MLModel_1 deps: @@ -2331,7 +2331,7 @@ stages: - nodes/AL_2/MLModel_1/val_atoms.extxyz params: - AL_2_MLModel_1 - - config/apax_2.yaml: null + - config/apax_2.yaml: AL_3_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_3_ASEMD deps: @@ -2372,7 +2372,7 @@ stages: - nodes/AL_3/CP2KSinglePoint/atoms.h5 - nodes/AL_3/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_3_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_3_CP2KSinglePoint_1 deps: @@ -2391,7 +2391,7 @@ stages: - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL_3/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_3_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_3_ConfigurationSelection deps: @@ -2520,7 +2520,7 @@ stages: - nodes/AL_3/MLModel/val_atoms.extxyz params: - AL_3_MLModel - - config/apax_1.yaml: null + - config/apax_1.yaml: AL_3_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_3_MLModel_1 deps: @@ -2557,7 +2557,7 @@ stages: - nodes/AL_3/MLModel_1/val_atoms.extxyz params: - AL_3_MLModel_1 - - config/apax_2.yaml: null + - config/apax_2.yaml: AL_4_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_4_ASEMD deps: @@ -2598,7 +2598,7 @@ stages: - nodes/AL_4/CP2KSinglePoint/atoms.h5 - nodes/AL_4/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_4_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_4_CP2KSinglePoint_1 deps: @@ -2617,7 +2617,7 @@ stages: - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL_4/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_4_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_4_ConfigurationSelection deps: @@ -2752,7 +2752,7 @@ stages: - nodes/AL_4/MLModel/val_atoms.extxyz params: - AL_4_MLModel - - config/apax_1.yaml: null + - config/apax_1.yaml: AL_4_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_4_MLModel_1 deps: @@ -2795,7 +2795,7 @@ stages: - nodes/AL_4/MLModel_1/val_atoms.extxyz params: - AL_4_MLModel_1 - - config/apax_2.yaml: null + - config/apax_2.yaml: AL_5_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_5_ASEMD deps: @@ -2836,7 +2836,7 @@ stages: - nodes/AL_5/CP2KSinglePoint/atoms.h5 - nodes/AL_5/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_5_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_5_CP2KSinglePoint_1 deps: @@ -2855,7 +2855,7 @@ stages: - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL_5/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_5_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_5_ConfigurationSelection deps: @@ -2996,7 +2996,7 @@ stages: - nodes/AL_5/MLModel/val_atoms.extxyz params: - AL_5_MLModel - - config/apax_3.yaml: null + - config/apax_3.yaml: AL_5_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_5_MLModel_1 deps: @@ -3045,7 +3045,7 @@ stages: - nodes/AL_5/MLModel_1/val_atoms.extxyz params: - AL_5_MLModel_1 - - config/apax_4.yaml: null + - config/apax_4.yaml: ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ASEGeoOpt deps: @@ -3079,7 +3079,7 @@ stages: - nodes/CP2KSinglePoint/atoms.h5 - nodes/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: ConfigurationSelection: cmd: zntrack run ipsuite.nodes.RandomSelection --name ConfigurationSelection deps: @@ -3139,7 +3139,7 @@ stages: - nodes/bootstrap_0/CP2KSinglePoint/atoms.h5 - nodes/bootstrap_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: bootstrap_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_0_CP2KSinglePoint_1 deps: @@ -3162,7 +3162,7 @@ stages: - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: bootstrap_0_EnsembleModel: cmd: zntrack run ipsuite.nodes.EnsembleModel --name bootstrap_0_EnsembleModel deps: @@ -3245,7 +3245,7 @@ stages: - nodes/bootstrap_0/MLModel/val_atoms.extxyz params: - bootstrap_0_MLModel - - config/apax_3.yaml: null + - config/apax_3.yaml: bootstrap_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name bootstrap_0_MLModel_1 deps: @@ -3306,7 +3306,7 @@ stages: - nodes/bootstrap_0/MLModel_1/val_atoms.extxyz params: - bootstrap_0_MLModel_1 - - config/apax_4.yaml: null + - config/apax_4.yaml: bootstrap_0_RotateMolecules: cmd: zntrack run ipsuite.nodes.RotateMolecules --name bootstrap_0_RotateMolecules deps: @@ -3407,7 +3407,7 @@ stages: - nodes/bootstrap_1/CP2KSinglePoint/atoms.h5 - nodes/bootstrap_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: bootstrap_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_1_CP2KSinglePoint_1 deps: @@ -3426,7 +3426,7 @@ stages: - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: bootstrap_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name bootstrap_1_ConfigurationSelection deps: @@ -4758,7 +4758,7 @@ stages: - nodes/final/MLModel/training.csv params: - final_MLModel - - config/mace.yaml: null + - config/mace.yaml: final_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: @@ -4874,4 +4874,100 @@ stages: - nodes/volume_scan/CP2KSinglePoint/atoms.h5 - nodes/volume_scan/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: + final_AddData: + cmd: zntrack run ipsuite.nodes.AddData --name final_AddData + deps: + - data/aimd_360K.extxyz + params: + - final_AddData + outs: + - nodes/final/AddData/atoms.h5 + metrics: + - nodes/final/AddData/node-meta.json: + cache: false + final_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name final_ConfigurationSelection + deps: + - nodes/final/AddData/atoms.h5 + - nodes/final/AddData/node-meta.json + params: + - final_ConfigurationSelection + outs: + - nodes/final/ConfigurationSelection/selected_configurations.json + metrics: + - nodes/final/ConfigurationSelection/node-meta.json: + cache: false + final_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name final_ConfigurationSelection_1 + deps: + - nodes/final/ConfigurationSelection/node-meta.json + - nodes/final/ConfigurationSelection/selected_configurations.json + params: + - final_ConfigurationSelection_1 + outs: + - nodes/final/ConfigurationSelection_1/selected_configurations.json + metrics: + - nodes/final/ConfigurationSelection_1/node-meta.json: + cache: false + final_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction_1 + deps: + - nodes/final/ConfigurationSelection_1/node-meta.json + - nodes/final/ConfigurationSelection_1/selected_configurations.json + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/test-data.extxyz + - nodes/final/MLModel/train-data.extxyz + - nodes/final/MLModel/training.csv + outs: + - nodes/final/Prediction_1/atoms.h5 + metrics: + - nodes/final/Prediction_1/node-meta.json: + cache: false + final_PredictionMetrics_1: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics_1 + deps: + - nodes/final/Prediction_1/atoms.h5 + - nodes/final/Prediction_1/node-meta.json + outs: + - nodes/final/PredictionMetrics_1/energy_df.csv + - nodes/final/PredictionMetrics_1/forces_df.csv + - nodes/final/PredictionMetrics_1/plots + - nodes/final/PredictionMetrics_1/stress_deviatoric_df.csv + - nodes/final/PredictionMetrics_1/stress_df.csv + - nodes/final/PredictionMetrics_1/stress_hydrostatic_df.csv + metrics: + - nodes/final/PredictionMetrics_1/deviat_stress.json: + cache: false + - nodes/final/PredictionMetrics_1/energy.json: + cache: false + - nodes/final/PredictionMetrics_1/forces.json: + cache: false + - nodes/final/PredictionMetrics_1/hydro_stress.json: + cache: false + - nodes/final/PredictionMetrics_1/node-meta.json: + cache: false + - nodes/final/PredictionMetrics_1/stress.json: + cache: false + final_ForceDecomposition_1: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition_1 + deps: + - nodes/final/Prediction_1/atoms.h5 + - nodes/final/Prediction_1/node-meta.json + outs: + - nodes/final/ForceDecomposition_1/histogram.png + - nodes/final/ForceDecomposition_1/rot_force.png + - nodes/final/ForceDecomposition_1/trans_force.png + - nodes/final/ForceDecomposition_1/vib_force.png + metrics: + - nodes/final/ForceDecomposition_1/node-meta.json: + cache: false + - nodes/final/ForceDecomposition_1/rot_forces.json: + cache: false + - nodes/final/ForceDecomposition_1/trans_forces.json: + cache: false + - nodes/final/ForceDecomposition_1/vib_forces.json: + cache: false + - nodes/final/ForceDecomposition_1/wasserstein_distance.json: + cache: false diff --git a/main.ipynb b/main.ipynb index c568ff8..b16ddde 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-25 09:02:30,274 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-26 14:16:40,623 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -144,10 +144,10 @@ "output_type": "stream", "text": [ "An NVIDIA GPU may be present on this machine, but a CUDA-enabled jaxlib is not installed. Falling back to cpu.\n", - "2023-10-25 09:02:32.591984: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", - "2023-10-25 09:02:32.592008: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", - "2023-10-25 09:02:32.592023: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", - "2023-10-25 09:02:33.354774: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" + "2023-10-26 14:16:42.871956: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", + "2023-10-26 14:16:42.871978: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", + "2023-10-26 14:16:42.871992: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", + "2023-10-26 14:16:43.640764: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" ] } ], @@ -584,7 +584,15 @@ "cell_type": "code", "execution_count": 13, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2023-10-26 14:16:46,348 (WARNING): Please run 'dvc add data/aimd_360K.extxyz' to track the file with DVC. Otherwise, it might end up being git tracked.\n" + ] + } + ], "source": [ "with project.group(\"final\") as final:\n", " model = ips.models.MACE(config=\"config/mace.yaml\", data=train_data, test_data=test_data)\n", @@ -595,7 +603,13 @@ " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)\n", " volume_scan = ips.analysis.BoxScale(\n", " data=geopt.atoms, mapping=mapping, model=model, start=0.9, data_id=-1\n", - " )" + " )\n", + " aimd = ips.AddData(\"data/aimd_360K.extxyz\")\n", + " aimd = ips.configuration_selection.IndexSelection(data=aimd.atoms, indices=slice(2000, None, 1))\n", + " aimd = ips.configuration_selection.RandomSelection(data=aimd.atoms, n_configurations=100)\n", + " prediction = ips.analysis.Prediction(model=model, data=aimd)\n", + " metrics = ips.analysis.PredictionMetrics(data=prediction)\n", + " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)" ] }, { @@ -639,26 +653,142 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name deployment_ASEMD --force ...'\n" + "Running DVC command: 'stage add --name final_MLModel --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name final_Prediction --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name final_PredictionMetrics --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_ForceDecomposition --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name final_BoxScale --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name final_AddData --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_ConfigurationSelection --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name final_ConfigurationSelection_1 --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" ] }, { "name": "stderr", "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name final_Prediction_1 --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_PredictionMetrics_1 --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", "text": [ "\u0000" ] }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name final_ForceDecomposition_1 --force ...'\n" + ] + }, { "name": "stdout", "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", "text": [ "\u0000" ] } ], "source": [ - "project.build(nodes=[deployment])" + "project.build(nodes=[final])" ] }, { diff --git a/nodes/final/AddData/.gitignore b/nodes/final/AddData/.gitignore new file mode 100644 index 0000000..588760b --- /dev/null +++ b/nodes/final/AddData/.gitignore @@ -0,0 +1 @@ +/atoms.h5 diff --git a/nodes/final/AddData/node-meta.json b/nodes/final/AddData/node-meta.json new file mode 100644 index 0000000..75caf4f --- /dev/null +++ b/nodes/final/AddData/node-meta.json @@ -0,0 +1 @@ +{"uuid": "499ac116-a376-488d-a80e-b96a532cb0e7"} \ No newline at end of file diff --git a/nodes/final/ConfigurationSelection/.gitignore b/nodes/final/ConfigurationSelection/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/final/ConfigurationSelection/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/final/ConfigurationSelection/node-meta.json b/nodes/final/ConfigurationSelection/node-meta.json new file mode 100644 index 0000000..34abe05 --- /dev/null +++ b/nodes/final/ConfigurationSelection/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1fa9e0cf-19d2-48bf-979b-61abcca3744a"} \ No newline at end of file diff --git a/nodes/final/ConfigurationSelection_1/.gitignore b/nodes/final/ConfigurationSelection_1/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/final/ConfigurationSelection_1/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/final/ConfigurationSelection_1/node-meta.json b/nodes/final/ConfigurationSelection_1/node-meta.json new file mode 100644 index 0000000..4a54060 --- /dev/null +++ b/nodes/final/ConfigurationSelection_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5e8d4497-c0c4-435b-8724-0591944618aa"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/.gitignore b/nodes/final/ForceDecomposition_1/.gitignore new file mode 100644 index 0000000..0509ec2 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/.gitignore @@ -0,0 +1,4 @@ +/rot_force.png +/trans_force.png +/histogram.png +/vib_force.png diff --git a/nodes/final/ForceDecomposition_1/node-meta.json b/nodes/final/ForceDecomposition_1/node-meta.json new file mode 100644 index 0000000..dd9dfc4 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "cde6bb14-4641-4f96-aa22-4280e5a33f21"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/rot_forces.json b/nodes/final/ForceDecomposition_1/rot_forces.json new file mode 100644 index 0000000..6738622 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/rot_forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 35.23811271800361, + "mse": 1241.724587926728, + "mae": 17.54181213781951, + "max": 896.0280447836238, + "lp4": 0.03902858386782726, + "rrmse": 0.8146702850001628 +} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/trans_forces.json b/nodes/final/ForceDecomposition_1/trans_forces.json new file mode 100644 index 0000000..a63c144 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/trans_forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 38.14183646755393, + "mse": 1454.7996891176267, + "mae": 17.252832685505357, + "max": 1226.2013327804013, + "lp4": 0.04530098448201028, + "rrmse": 0.8292603358854557 +} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/vib_forces.json b/nodes/final/ForceDecomposition_1/vib_forces.json new file mode 100644 index 0000000..82579cf --- /dev/null +++ b/nodes/final/ForceDecomposition_1/vib_forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 126.2651483086505, + "mse": 15942.887677405506, + "mae": 76.3308367879824, + "max": 1596.8601994740218, + "lp4": 0.11507721489936995, + "rrmse": 0.15290523621294203 +} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/wasserstein_distance.json b/nodes/final/ForceDecomposition_1/wasserstein_distance.json new file mode 100644 index 0000000..5e21452 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/wasserstein_distance.json @@ -0,0 +1,22 @@ +{ + "all": { + "vib": 2.088062593671143e-06, + "rot": 0.0001187105796412436, + "trans": 0.0001270368351734396 + }, + "trans": { + "vib": 2.917207919027393e-06, + "rot": 0.00010428629179488678, + "trans": 0.00014712244078695703 + }, + "rot": { + "vib": 2.644859993956624e-06, + "rot": 0.0001428532794416072, + "trans": 0.00011313976481870753 + }, + "vib": { + "vib": 4.210979422155315e-06, + "rot": 0.00018880523560819317, + "trans": 6.74733315453344e-05 + } +} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/.gitignore b/nodes/final/PredictionMetrics_1/.gitignore new file mode 100644 index 0000000..0c86fd4 --- /dev/null +++ b/nodes/final/PredictionMetrics_1/.gitignore @@ -0,0 +1,6 @@ +/energy_df.csv +/forces_df.csv +/stress_df.csv +/stress_hydrostatic_df.csv +/plots +/stress_deviatoric_df.csv diff --git a/nodes/final/PredictionMetrics_1/deviat_stress.json b/nodes/final/PredictionMetrics_1/deviat_stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/deviat_stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/energy.json b/nodes/final/PredictionMetrics_1/energy.json new file mode 100644 index 0000000..18e6ecd --- /dev/null +++ b/nodes/final/PredictionMetrics_1/energy.json @@ -0,0 +1,8 @@ +{ + "rmse": 23.608889075260578, + "mse": 557.3796433679582, + "mae": 23.58570660375626, + "max": 26.207689142480376, + "lp4": 0.7480491311207643, + "rrmse": 9.99347082852819 +} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/forces.json b/nodes/final/PredictionMetrics_1/forces.json new file mode 100644 index 0000000..87f99c1 --- /dev/null +++ b/nodes/final/PredictionMetrics_1/forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 143.94198521796704, + "mse": 20719.295108489445, + "mae": 83.03725592729711, + "max": 3214.9375349856446, + "lp4": 0.11079783680262964, + "rrmse": 0.1980449695424819 +} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/hydro_stress.json b/nodes/final/PredictionMetrics_1/hydro_stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/hydro_stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/node-meta.json b/nodes/final/PredictionMetrics_1/node-meta.json new file mode 100644 index 0000000..58c4dae --- /dev/null +++ b/nodes/final/PredictionMetrics_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "0b4abc3e-eedf-42a0-8d3e-de47bf35f4f4"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/stress.json b/nodes/final/PredictionMetrics_1/stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/Prediction_1/.gitignore b/nodes/final/Prediction_1/.gitignore new file mode 100644 index 0000000..588760b --- /dev/null +++ b/nodes/final/Prediction_1/.gitignore @@ -0,0 +1 @@ +/atoms.h5 diff --git a/nodes/final/Prediction_1/node-meta.json b/nodes/final/Prediction_1/node-meta.json new file mode 100644 index 0000000..aa0ff71 --- /dev/null +++ b/nodes/final/Prediction_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8a7a2597-1462-49c2-969f-fb1f6a9c3d28"} \ No newline at end of file diff --git a/params.yaml b/params.yaml index 5405c0b..f9aceb1 100644 --- a/params.yaml +++ b/params.yaml @@ -1017,6 +1017,8 @@ evaluation_BoxScale_9: stop: 1.7 evaluation_BoxScale_9+mapping: frozen: false +final_AddData: + lines_to_read: null final_BoxScale: data_id: -1 num: 100 @@ -1024,6 +1026,16 @@ final_BoxScale: stop: 2.0 final_BoxScale+mapping: frozen: false +final_ConfigurationSelection: + indices: + _type: slice + value: + start: 2000 + step: 1 + stop: null +final_ConfigurationSelection_1: + n_configurations: 100 + seed: 1234 final_MLModel: use_energy: true use_forces: true diff --git a/zntrack.json b/zntrack.json index 081a3a4..bf91edb 100644 --- a/zntrack.json +++ b/zntrack.json @@ -14286,6 +14286,74 @@ "value": "nodes/evaluation_BoxScale_12+mapping" } }, + "deployment_ASEMD": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "ASEGeoOpt", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "MACE", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "model_outs": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "modifier": null, + "thermostat": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "LangevinThermostat", + "name": "deployment_ASEMD+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/deployment/ASEMD" + } + }, + "deployment_ASEMD+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/deployment_ASEMD+thermostat" + } + }, "final_MLModel": { "config": "config/mace.yaml", "data": { @@ -14777,9 +14845,70 @@ "value": "nodes/final_BoxScale+mapping" } }, - "deployment_ASEMD": { - "checker_list": null, - "constraint_list": null, + "final_AddData": { + "file": "data/aimd_360K.extxyz", + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/AddData" + } + }, + "final_ConfigurationSelection": { + "data": { + "final_AddData": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "AddData", + "name": "final_AddData", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + } + }, + "data_file": null, + "exclude": null, + "exclude_configurations": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/ConfigurationSelection" + } + }, + "final_ConfigurationSelection_1": { + "data": { + "final_ConfigurationSelection": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "final_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + } + }, + "data_file": null, + "exclude": null, + "exclude_configurations": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/ConfigurationSelection_1" + } + }, + "final_Prediction_1": { "data": { "_type": "znflow.Connection", "value": { @@ -14787,8 +14916,8 @@ "_type": "zntrack.Node", "value": { "module": "ipsuite.nodes", - "cls": "ASEGeoOpt", - "name": "ASEGeoOpt", + "cls": "RandomSelection", + "name": "final_ConfigurationSelection_1", "remote": null, "rev": null } @@ -14815,34 +14944,95 @@ "item": null } }, - "model_outs": { + "nwd": { "_type": "pathlib.Path", - "value": "$nwd$/model" - }, - "modifier": null, - "thermostat": { - "_type": "zntrack.Node", + "value": "nodes/final/Prediction_1" + } + }, + "final_PredictionMetrics_1": { + "data": { + "_type": "znflow.Connection", "value": { - "module": "ipsuite.nodes", - "cls": "LangevinThermostat", - "name": "deployment_ASEMD+thermostat", - "remote": null, - "rev": null + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction_1", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null } }, - "traj_file": { + "energy_df_file": { "_type": "pathlib.Path", - "value": "$nwd$/trajectory.h5" + "value": "$nwd$/energy_df.csv" + }, + "forces_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/forces_df.csv" + }, + "plots_dir": { + "_type": "pathlib.Path", + "value": "$nwd$/plots" + }, + "stress_deviatoric_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_deviatoric_df.csv" + }, + "stress_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_df.csv" + }, + "stress_hydrostatic_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_hydrostatic_df.csv" }, "nwd": { "_type": "pathlib.Path", - "value": "nodes/deployment/ASEMD" + "value": "nodes/final/PredictionMetrics_1" } }, - "deployment_ASEMD+thermostat": { + "final_ForceDecomposition_1": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction_1", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "histogram_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/histogram.png" + }, + "rot_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/rot_force.png" + }, + "trans_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/trans_force.png" + }, + "vib_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/vib_force.png" + }, "nwd": { "_type": "pathlib.Path", - "value": "nodes/deployment_ASEMD+thermostat" + "value": "nodes/final/ForceDecomposition_1" } } } \ No newline at end of file From 43efd76056da2eac9792f422163d5a0ecd03a18b Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Thu, 14 Dec 2023 17:43:39 +0100 Subject: [PATCH 5/5] update credentials --- .dvc/config | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/.dvc/config b/.dvc/config index 101b0ed..0c7e91f 100644 --- a/.dvc/config +++ b/.dvc/config @@ -1,8 +1,7 @@ [core] remote = origin ['remote "origin"'] - url = s3://dvc/IPS-DMSO - endpointurl = https://minio.pythonf.net - access_key_id = DMSOgzb6NSeJZRIb - secret_access_key = qSZqFqYtR98hs1nS8avAZZ9xDHrNWD3z - + url = s3://public/paper/dmso2023/ + endpointurl = https://minio.icp.uni-stuttgart.de + access_key_id = public_eip8waishae6ies + secret_access_key = OoCiedah9aw9Pui8mie7phahlatie7oi