MaterialsAtlas Software and Tool

CrySPY

cspbayesian-optimizationevolutionary-algorithmpythonsoftware-toolsmaterials-science-software

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Python crystal structure prediction tool supporting automated random search, evolutionary algorithms, Bayesian optimization, interfaces to external calculators, and workflows for discovering low-energy structures.

Citation: CrySPY. Materials science software/tool. https://github.com/Tomoki-YAMASHITA/CrySPY

Acknowledgement: Curated by MaterialsAtlas Open Resources from official project pages, documentation, community usage, and common computational/experimental materials workflows.

TypeSoftware and Tool

DomainCrystal structure prediction

LicenseMIT

ContributorsTomoki-YAMASHITA/CrySPY