materialyzeai/maml

Graph deep learning library for materials

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

Matbench: Benchmarks for materials science property prediction

An End-to-End Deep Learning Toolkit for Materials Science

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

FAIR Chemistry's library of machine learning methods for chemistry

atomate2 is a library of computational materials science workflows

A python library for calculating materials properties from the PES