microsoft/mattergen
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.
Built on diffusion models with classifier-free guidance, MatterGen generates crystal structures by iteratively denoising atomic coordinates and types conditioned on periodic table composition. The framework includes multiple pre-trained checkpoints for unconditional and property-conditioned generation (magnetic density, band gap, bulk modulus, etc.), with outputs in CIF and extended XYZ formats, and integrates MatterSim for structure relaxation and evaluation metrics like novelty and stability.
1,643 stars and 184 monthly downloads. Available on PyPI.
Stars
1,643
Forks
308
Language
Python
License
MIT
Category
Last pushed
Feb 27, 2026
Monthly downloads
184
Commits (30d)
0
Dependencies
35
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