torchmd-net
State of the art Pytorch Neural Network Potentials (NNPs)
State of the art Pytorch Neural Network Potentials (NNPs)
To install this package, run one of the following:
TorchMD-NET provides state-of-the-art neural networks potentials (NNPs) and a mechanism to train them. It offers efficient and fast implementations of several NNPs and it is integrated in GPU-accelerated molecular dynamics code like ACEMD, OpenMM and TorchMD. TorchMD-NET exposes its NNPs as PyTorch modules.
Summary
State of the art Pytorch Neural Network Potentials (NNPs)
Information Last Updated
Aug 27, 2025 at 20:45
License
MIT
Total Downloads
670.5K
Platforms
GitHub Repository
https://github.com/torchmd/torchmd-netDocumentation
https://github.com/torchmd/torchmd-net