Загрузка кристаллических структур из Materials Project и PubChem

★ 7.5 · general

structure-fetch is a Claude Code skill that fetches crystal structures from Materials Project (~150k DFT-relaxed inorganic crystals), Alexandria (~5M structures), MC3D, 2DMatPedia, and other OPTIMADE-compliant databases, as well as molecules from PubChem (~110M compounds with 3D conformers). Searches work by formula or element list — OPTIMADE alphabetical normalization is handled automatically, so users can type "TiO2" without reordering. A specific polymorph can be loaded by structure ID directly into the CatGO viewer. The intended workflow covers the full setup for catalysis calculations: search and load a bulk crystal, build a slab, then place an adsorbate using `catgo_structure(action: "add_molecule")` — all without manually downloading structure files.