TorchMD

TorchMD: A deep learning framework for molecular simulations

Pinned Repositories

mdgrad
Pytorch differentiable molecular dynamics
Language:Python180 8 217
torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Language:Python658 14 3183
torchmd-autodiff
An example to demonstrate autograd in torchmd.
Language:Jupyter Notebook4 2 05
torchmd-cg
Example to fit parameters and run CG simulations using TorchMD and Schnet
Language:Jupyter Notebook47 6 2011
torchmd-net
Training neural network potentials
Language:Python430 6 11891
torchmd-net-legacy
TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
Language:Python11 3 23
torchmd-org
Website for www.torchmd.org
0 2 00
torchmd-protein-thermodynamics
Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
Language:Jupyter Notebook79 4 259

torchmd/torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Language:Python658 14 3183
torchmd/torchmd-net
Training neural network potentials
Language:Python430 6 11891
torchmd/mdgrad
Pytorch differentiable molecular dynamics
Language:Python180 8 217
torchmd/torchmd-protein-thermodynamics
Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
Language:Jupyter Notebook79 4 259
torchmd/torchmd-cg
Example to fit parameters and run CG simulations using TorchMD and Schnet
Language:Jupyter Notebook47 6 2011
torchmd/torchmd-net-legacy
TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
Language:Python11 3 23
torchmd/torchmd-autodiff
An example to demonstrate autograd in torchmd.
Language:Jupyter Notebook4 2 05
torchmd/torchmd-org
Website for www.torchmd.org
0 2 00