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@torchmd

TorchMD

TorchMD: A deep learning framework for molecular simulations

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  1. torchmd Public

    End-To-End Molecular Dynamics (MD) Engine using PyTorch

    Python 601 77

  2. torchmd-net Public

    Training neural network potentials

    Python 382 82

  3. torchmd-protein-thermodynamics Public

    Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

    Jupyter Notebook 78 9

Repositories

Showing 8 of 8 repositories
  • torchmd-net Public

    Training neural network potentials

    Python 382 MIT 82 30 14 Updated Mar 4, 2025
  • torchmd-protein-thermodynamics Public

    Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

    Jupyter Notebook 78 9 11 0 Updated Jan 27, 2025
  • torchmd Public

    End-To-End Molecular Dynamics (MD) Engine using PyTorch

    Python 601 MIT 77 10 0 Updated Jan 16, 2025
  • mdgrad Public

    Pytorch differentiable molecular dynamics

    Python 174 MIT 17 2 0 Updated Sep 5, 2022
  • torchmd-cg Public

    Example to fit parameters and run CG simulations using TorchMD and Schnet

    Jupyter Notebook 43 MIT 10 8 1 Updated Feb 4, 2022
  • torchmd-net-legacy Public

    TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.

    Python 11 MIT 3 0 0 Updated Nov 10, 2021
  • torchmd-autodiff Public Forked from noegroup/torchmd-autodiff

    An example to demonstrate autograd in torchmd.

    Jupyter Notebook 4 6 0 0 Updated Dec 12, 2020
  • torchmd-org Public

    Website for www.torchmd.org

    0 0 0 0 Updated Oct 5, 2020

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