State of the art Pytorch Neural Network Potentials (NNPs)
copied from cf-staging / torchmd-netTorchMD-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.
