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  1. TS-tools TS-tools Public

    This is the repository corresponding to the TS-tools project.

    Python 22 5

  2. ML_DFT_benchmarking ML_DFT_benchmarking Public

    Python 4

  3. thermo_GNN thermo_GNN Public

    Python 2 1

  4. AutomatedReactionsMetaMD AutomatedReactionsMetaMD Public

    Forked from jensengroup/AutomatedReactionsMetaMD

    Python 1

  5. bde_hat bde_hat Public

    Generation of hydrogen atom transfer reaction dataset and complementary codes

    Python 1

  6. energy_predictor_HAT energy_predictor_HAT Public

    Prediction of activation energies with on-the-fly quantum mechanical descriptors

    Python 1

Repositories

Showing 9 of 9 repositories
  • ML_DFT_benchmarking Public
    chimie-paristech-CTM/ML_DFT_benchmarking’s past year of commit activity
    Python 4 MIT 0 0 0 Updated Feb 27, 2025
  • electric_fields_nitrogenase Public

    This the repository corresponding to the "Electric Fields in Nitrogenases" project.

    chimie-paristech-CTM/electric_fields_nitrogenase’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Feb 9, 2025
  • thermo_GNN Public
    chimie-paristech-CTM/thermo_GNN’s past year of commit activity
    Python 2 1 0 0 Updated Nov 28, 2024
  • autodE Public Forked from duartegroup/autodE

    automated reaction profile generation

    chimie-paristech-CTM/autodE’s past year of commit activity
    Python 0 MIT 57 0 0 Updated Nov 2, 2024
  • TS-tools Public

    This is the repository corresponding to the TS-tools project.

    chimie-paristech-CTM/TS-tools’s past year of commit activity
    Python 22 MIT 5 2 0 Updated Oct 30, 2024
  • energy_predictor_HAT Public

    Prediction of activation energies with on-the-fly quantum mechanical descriptors

    chimie-paristech-CTM/energy_predictor_HAT’s past year of commit activity
    Python 1 0 0 0 Updated Jun 4, 2024
  • bde_hat Public

    Generation of hydrogen atom transfer reaction dataset and complementary codes

    chimie-paristech-CTM/bde_hat’s past year of commit activity
    Python 1 0 0 0 Updated Jun 4, 2024
  • gryffin Public Forked from aspuru-guzik-group/gryffin
    chimie-paristech-CTM/gryffin’s past year of commit activity
    Python 0 Apache-2.0 26 0 0 Updated Mar 14, 2023
  • AutomatedReactionsMetaMD Public Forked from jensengroup/AutomatedReactionsMetaMD
    chimie-paristech-CTM/AutomatedReactionsMetaMD’s past year of commit activity
    Python 1 MIT 2 0 0 Updated Feb 10, 2022

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