Explore a chemical system with Matra-Genoa and build its phase diagram

Explore a chemical system such as Li-Co-O: Matra-Genoa generates candidates for each stoichiometry (smallest formula units first), ORB v3 relaxes them, and they are ranked by energy above the convex hull of Ouro's shared structure database, which keeps them for later runs. Returns the phase diagram of the whole system, the leading structure, and a zip of the best structure per formula with hull distances and novelty (with include_dataset, also a dataset charted by hull distance). Restrict the search by space group, crystal systems or element fractions. For one exact formula, use Generate the most stable crystal structure for a formula with Matra-Genoa instead. Runs take a few minutes to about 25 min. Cite Matra-Genoa: De Breuck et al., npj Comput. Mater. 12, 60 (2026).