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@aiqm

AIQM

Open Consortium for AI in Quantum Chemistry

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  1. torchani torchani Public

    Accurate Neural Network Potential on PyTorch

    Python 464 129

  2. aimnet aimnet Public

    Atoms In Molecules Neural Network Potential

    Python 98 27

  3. ANI1x_datasets ANI1x_datasets Public

    The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

    HTML 60 5

  4. ani-model-zoo ani-model-zoo Public

    2 2

Repositories

Showing 9 of 9 repositories
  • torchani Public

    Accurate Neural Network Potential on PyTorch

    aiqm/torchani’s past year of commit activity
    Python 464 MIT 129 19 5 Updated Oct 29, 2024
  • torchani-test-docs Public

    This is a testing repository for CI scripts of torchani

    aiqm/torchani-test-docs’s past year of commit activity
    0 0 0 0 Updated Aug 21, 2023
  • ANI1x_datasets Public

    The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

    aiqm/ANI1x_datasets’s past year of commit activity
    HTML 60 MIT 5 4 0 Updated Apr 11, 2022
  • Scripts_for_ani2x_jtct_paper Public

    Scripts to generate the results from the ANI-2x paper.

    aiqm/Scripts_for_ani2x_jtct_paper’s past year of commit activity
    Jupyter Notebook 2 1 1 1 Updated Apr 19, 2021
  • EHM-ML Public
    aiqm/EHM-ML’s past year of commit activity
    1 0 0 0 Updated Apr 15, 2021
  • nnp Public

    Common tools for PyTorch based neural network potentials

    aiqm/nnp’s past year of commit activity
    Python 4 MIT 1 0 0 Updated Jun 17, 2020
  • nnp-test-docs Public

    Tesing docs for nnp

    aiqm/nnp-test-docs’s past year of commit activity
    0 0 0 0 Updated Jun 17, 2020
  • ani-model-zoo Public
    aiqm/ani-model-zoo’s past year of commit activity
    2 MIT 2 1 0 Updated Jun 11, 2020
  • aimnet Public

    Atoms In Molecules Neural Network Potential

    aiqm/aimnet’s past year of commit activity
    Python 98 MIT 27 4 1 Updated Nov 21, 2019