2× file

Formula*

Exact composition to generate, e.g. Fe2O3 or LiFePO4. Whole-number amounts, up to 8 elements.

Space group

Optional international space-group number (1-230) to condition generation on. Leave empty to let the model choose. Must be between 1 and 230.

Candidates

How many structures to generate and relax before keeping the most stable. 1 returns a single relaxed structure; more candidates make a low-energy answer more likely and take longer. Must be between 1 and 256.

Crystal systems

Available options

Optional crystal systems to restrict generation to. Matra-Genoa proposes space groups for each formula and only those in these systems are kept. Ignored when a space group is given.

Include dataset

Also save the ranking as an Ouro dataset with a chart (off by default; the ranking is always in the response).

2× file

Formula*

Exact composition to generate, e.g. Fe2O3 or LiFePO4. Whole-number amounts, up to 8 elements.

Space group

Optional international space-group number (1-230) to condition generation on. Leave empty to let the model choose. Must be between 1 and 230.

Candidates

How many structures to generate and relax before keeping the most stable. 1 returns a single relaxed structure; more candidates make a low-energy answer more likely and take longer. Must be between 1 and 256.

Crystal systems

Available options

Optional crystal systems to restrict generation to. Matra-Genoa proposes space groups for each formula and only those in these systems are kept. Ignored when a space group is given.

Include dataset

Also save the ranking as an Ouro dataset with a chart (off by default; the ranking is always in the response).

inOct 15

Generate the most stable crystal structure for a formula with Matra-Genoa

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Generate crystal structures for an exact formula (e.g. Fe2O3) with the Matra-Genoa transformer, relax every candidate with ORB v3, and return the lowest-energy unique structure as a CIF. Set num_candidates to 1 for a single relaxed structure, or raise it (up to 256) for a better chance at the stable polymorph; the ranked candidates come back as a zip of CIFs, and with include_dataset as a dataset charting each one's energy above the best. Optionally fix the space group. Energies are ORB v3 estimates, not DFT. Runs take about 20 s to 3 min. Cite Matra-Genoa: De Breuck et al., npj Comput. Mater. 12, 60 (2026).

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Generate the most stable crystal structure for a formula with Matra-Genoa

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Generate the most stable crystal structure for a formula with Matra-Genoa

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