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.
MatterGen helps materials scientists and researchers design new inorganic materials across the periodic table. You provide desired properties like magnetic density or band gap, and it generates potential material structures (as .cif or .extxyz files) that meet those specifications. This tool is for anyone involved in materials discovery, development, or research, especially those exploring novel inorganic compounds.
1,643 stars. Available on PyPI.
Use this if you need to rapidly explore and generate new inorganic material compositions with specific, targeted properties, rather than relying solely on trial-and-error or slower experimental methods.
Not ideal if you are looking to synthesize materials in a lab or simulate their behavior at an atomic level, as this tool focuses on generating potential designs.
Stars
1,643
Forks
308
Language
Python
License
MIT
Category
Last pushed
Feb 27, 2026
Commits (30d)
0
Dependencies
35
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