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

SchNetPack - Deep Neural Networks for Atomistic Systems

NequIP is a code for building E(3)-equivariant interatomic potentials

OpenMM plugin to define forces with neural networks

High level API for using machine learning models in OpenMM simulations

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Differentiable, Hardware Accelerated, Molecular Dynamics

A deep learning package for many-body potential energy representation and molecular dynamics