TorchSim/torch-sim

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

SchNetPack - Deep Neural Networks for Atomistic Systems

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

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

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

Graphics Processing Units Molecular Dynamics

OpenMM is a toolkit for molecular simulation using high performance GPU code.

ORB forcefield models from Orbital Materials