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@CCQC

Center for Computational Quantum Chemistry

University of Georgia

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  1. PES-Learn PES-Learn Public

    Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

    Python 74 18

  2. Quax Quax Public

    Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.

    C++ 70 10

  3. summer-program summer-program Public

    Repository for all summer program related programs

    Python 47 35

  4. janus janus Public

    Python library for adaptive QM/MM methods

    Python 28 9

  5. ConcordantModes ConcordantModes Public

    The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost!

    Python 10 6

  6. cheMVP cheMVP Public

    Vector graphic molecule viewer

    C++ 8 10

Repositories

Showing 10 of 13 repositories
  • ConcordantModes Public

    The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost!

    CCQC/ConcordantModes’s past year of commit activity
    Python 10 BSD-3-Clause 6 6 1 Updated Jan 13, 2026
  • optavc Public

    Parallel finite difference optimization and hessians from arbitrary single point energies

    CCQC/optavc’s past year of commit activity
    Python 5 9 7 1 Updated Dec 19, 2025
  • summer-program Public

    Repository for all summer program related programs

    CCQC/summer-program’s past year of commit activity
    Python 47 35 0 0 Updated Aug 11, 2025
  • PES-Learn Public

    Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

    CCQC/PES-Learn’s past year of commit activity
    Python 74 BSD-3-Clause 18 17 2 Updated Jul 2, 2025
  • CMA_Benchmarker Public

    Code which automates Concordant Mode Approach (CMA) benchmarking to support rapid method development.

    CCQC/CMA_Benchmarker’s past year of commit activity
    Python 0 7 0 1 Updated May 19, 2025
  • Quax Public

    Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.

    CCQC/Quax’s past year of commit activity
    C++ 70 BSD-3-Clause 10 4 0 Updated Aug 21, 2024
  • cheMVP Public

    Vector graphic molecule viewer

    CCQC/cheMVP’s past year of commit activity
    C++ 8 10 6 0 Updated Aug 9, 2024
  • MolSym Public Forked from NASymmetry/MolSym

    I can't believe it's NonAbelian!

    CCQC/MolSym’s past year of commit activity
    Python 0 MIT 9 0 0 Updated Apr 25, 2024
  • ccqc.github.io Public

    Research group website for Henry F. Schaefer III, director of the Center of Computational Quantum Chemistry, a part of the Department of Chemistry at the University of Georgia.

    CCQC/ccqc.github.io’s past year of commit activity
    Ruby 0 3 0 1 Updated Nov 21, 2023
  • extrap Public

    Simple CBS extrapolation & utility script for creating focal point tables.

    CCQC/extrap’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Aug 27, 2020
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