Repositories list

• torchani

  Public
  Accurate Neural Network Potential on PyTorch

  deep-learningneural-networkquantum-mechanics+ 3molecular-simulationquantum-chemistryforce-field

  Python

  •

  MIT License

  •130•478•21•5•Updated Oct 29, 2024Oct 29, 2024

• torchani-test-docs

  Public
  This is a testing repository for CI scripts of torchani

  0•0•0•0•Updated Aug 21, 2023Aug 21, 2023

• ANI1x_datasets

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

  HTML

  •

  MIT License

  •5•61•4•0•Updated Apr 11, 2022Apr 11, 2022

• Scripts_for_ani2x_jtct_paper

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

  Jupyter Notebook

  •1•2•1•1•Updated Apr 19, 2021Apr 19, 2021

• EHM-ML

  Public
  0•1•0•0•Updated Apr 15, 2021Apr 15, 2021

• nnp

  Public
  Common tools for PyTorch based neural network potentials

  Python

  •

  MIT License

  •1•4•0•0•Updated Jun 17, 2020Jun 17, 2020

• nnp-test-docs

  Public
  Tesing docs for nnp

  0•0•0•0•Updated Jun 17, 2020Jun 17, 2020

• ani-model-zoo

  Public
  MIT License

  •2•2•1•0•Updated Jun 11, 2020Jun 11, 2020

• aimnet

  Public
  Atoms In Molecules Neural Network Potential

  deep-learningneural-networkchemistry+ 5quantum-mechanicsmolecular-dynamicsmolecular-simulationquantum-chemistrymolecular-modeling

  Python

  •

  MIT License

  •27•101•4•1•Updated Nov 21, 2019Nov 21, 2019