TorchMD

TorchMD's repositories

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

Language:PythonMIT543 17 27

Training neural network potentials

Language:PythonMIT312 11 105

Pytorch differentiable molecular dynamics

Language:PythonMIT166 8 1

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

Language:Jupyter Notebook70 5 21

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

Language:Jupyter NotebookMIT42 8 19

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

Language:PythonMIT11 3 2

An example to demonstrate autograd in torchmd.

Language:Jupyter Notebook4 20

Website for www.torchmd.org

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