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

Data-driven materials discovery based on composition or structure.

evomatic

Evolutionary algorithm for development of alloy materials