Materials Discovery Python Packages

matbench-discovery

An evaluation framework for machine learning models simulating high-throughput materials discovery.

matgraph-cli

Deep Learning toolkit for Materials Science. Predict properties (CGCNN, MEGNet, M3GNet), discover new materials (GNoME-inspired), simulate XRD, and serve via GraphQL API.

crabnet

Predict materials properties using only the composition information!

mat-discover

A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

evomatic

Evolutionary algorithm for development of glassy alloy materials