torchmd/torchmd-net

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.

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

Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)

SchNetPack - Deep Neural Networks for Atomistic Systems

A Python library for building atomic neural networks

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

High level API for using machine learning models in OpenMM simulations

AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations

An open-source Python package for creating fast and accurate interatomic potentials.