torchMD (@torchmd)
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torchmd

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  • Stars
    star
    1,074
  • Global Org. Rank 14,518 (Top 5 %)
  • Registered about 4 years ago
  • Most used languages
    Python
         66.7 %
    Jupyter Notebook
         33.3 %

Top repositories

1

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch
Python
542
star
2

torchmd-net

Training neural network potentials
Python
319
star
3

mdgrad

Pytorch differentiable molecular dynamics
Python
164
star
4

torchmd-protein-thermodynamics

Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
Jupyter Notebook
70
star
5

torchmd-cg

Example to fit parameters and run CG simulations using TorchMD and Schnet
Jupyter Notebook
42
star
6

torchmd-net-legacy

TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
Python
10
star