hackingmaterials/matminer

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

Graph deep learning library for materials

FAIR Chemistry's library of machine learning methods for chemistry

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

A curated list of awesome AI tools, libraries, papers, datasets, and frameworks that accelerate scientific discovery — from physics and chemistry to biology, materials, and beyond.