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

OpenMM plugin to define forces with neural networks

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

SchNetPack - Deep Neural Networks for Atomistic Systems

High level API for using machine learning models in OpenMM simulations

Differentiable, Hardware Accelerated, Molecular Dynamics

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

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