task-ml-potential

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

SchNetPack - Deep Neural Networks for Atomistic Systems

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

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

High level API for using machine learning models in OpenMM simulations

Differentiable, Hardware Accelerated, Molecular Dynamics

OpenMM plugin to define forces with neural networks

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