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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 65 16

  2. Quax Quax Public

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

    C++ 62 10

  3. summer-program summer-program Public

    Repository for all summer program related programs

    Python 42 34

  4. janus janus Public

    Python library for adaptive QM/MM methods

    Python 26 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 8 3

  6. cheMVP cheMVP Public

    Vector graphic molecule viewer

    C++ 7 10

Repositories

Showing 10 of 12 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 8 BSD-3-Clause 3 1 0 Updated Sep 4, 2024
  • 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++ 62 BSD-3-Clause 10 3 0 Updated Aug 21, 2024
  • PES-Learn Public

    Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

    CCQC/PES-Learn’s past year of commit activity
    Python 65 BSD-3-Clause 16 14 1 Updated Aug 15, 2024
  • optavc Public

    Parallel finite difference optimization and hessians from arbitrary single point energies

    CCQC/optavc’s past year of commit activity
    Python 5 8 7 1 Updated Aug 12, 2024
  • cheMVP Public

    Vector graphic molecule viewer

    CCQC/cheMVP’s past year of commit activity
    C++ 7 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 6 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 4 0 1 Updated Nov 21, 2023
  • summer-program Public

    Repository for all summer program related programs

    CCQC/summer-program’s past year of commit activity
    Python 42 34 0 0 Updated May 30, 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
  • sedre Public

    A lightweight parser for computational quantum chemistry

    CCQC/sedre’s past year of commit activity
    Python 0 MIT 1 1 0 Updated Mar 26, 2020
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