MatterGen

A generative model for inorganic materials design

Microsoft

Version: 2

Key capabilities

About this model

MatterGen is able to produce novel, unique, and stable material candidates both with and without property conditions. For property-guided generation, MatterGen is able to produce S.U.N. structures with extreme property values such as 400 GPa bulk modulus, where there are only two such structures in the labeled reference set. MatterGen outperforms both classical as well as recent deep generative model baselines.

Key model capabilities

Generate inorganic materials candidates without property condition
Generate inorganic materials candidates with target chemical system
Generate inorganic materials candidates with target space group number
Generate inorganic materials candidates with target chemical system and formation energy above the convex hull (eV/atom)
Generate inorganic materials candidates with target band gap (eV)
Generate inorganic materials candidates with target magnetic density (Angstrom**-3)
Generate inorganic materials candidates with target magnetic density (Angstrom**-3) and Herfindahl–Hirschman index (HHI)
Generate inorganic materials candidates with target bulk modulus (GPa)

Use cases

See Responsible AI for additional considerations for responsible use.

Key use cases

Generate inorganic materials candidates without property condition. Generate inorganic materials candidates with target chemical system. Generate inorganic materials candidates with target space group number. Generate inorganic materials candidates with target chemical system and formation energy above the convex hull (eV/atom). Generate inorganic materials candidates with target band gap (eV). Generate inorganic materials candidates with target magnetic density (Angstrom**-3). Generate inorganic materials candidates with target magnetic density (Angstrom**-3) and Herfindahl–Hirschman index (HHI). Generate inorganic materials candidates with target bulk modulus (GPa).

Out of scope use cases

Generate materials with more than 20 atoms inside the unit cell. Generate organic crystals or non-crystalline materials. Generate crystals containing noble gas elements, radioactive elements, or elements with atomic number greater than 84 – these elements were removed from the training data.

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Quick facts

Model providerMicrosoft

TypeMaterials design

LifecycleGenerally available (GA)

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