Torch-native, batchable, atomistic simulations.

Graph deep learning library for materials

Model Context Protocol Servers

MACE foundation models (MP, OMAT, mh-1)

atomate2 is a library of computational materials science workflows

Example job submission and application scripts for Northwestern's Quest computing cluster

An automated framework for fusing materials imaging simulations into experiments.

2017-09-26 Linux source copied from Sourceforge. This is **not** the development repository.

FAIR Chemistry's library of machine learning methods for chemistry

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

High level API for using machine learning models in OpenMM simulations