Точечные дефекты в кристаллических структурах

★ 7.5 · general

structure-defect is a Claude Code skill that introduces point defects — vacancies, substitutions, and interstitials — into periodic crystal structures. It operates via the `/build/defect` REST endpoint and the `catgo_structure` / `catgo_build_defect` MCP tools, supporting atom deletion by index, element replacement (e.g., Fe substituting a host atom), and interstitial insertion at the midpoint between a reference site and its nearest neighbor. Setting `site_index` to -1 generates all symmetry-unique vacancy structures in one call, which is useful for screening the most stable vacancy site. A supercell (default 2×2×2) is optionally built before defect creation to reduce periodic image interactions. The skill fits DFT-based vacancy formation energy workflows in VASP, as well as studies of dopant behavior, defect-mediated catalysis, and defect chemistry in transition-metal oxides.