Генерация слэб-модели кристаллической поверхности

★ 7.5 · general

structure-slab is a Claude Code skill that generates a crystal surface slab model from a bulk structure for surface chemistry and adsorption calculations. You specify Miller indices (e.g., FCC(111), BCC(110), Rutile(110)), number of atomic layers, vacuum thickness, and minimum slab thickness — the skill runs the slab_gen task using the ferrox (Rust) engine and ensures the c axis is always perpendicular to the ab surface plane. For oxides, termination selection (O-terminated vs. metal-terminated) is explicitly handled, since the wrong choice invalidates the surface chemistry model. The skill fits into the catgo MCP workflow: fetch bulk → generate slab → PENDING_REVIEW verification → 2×2 supercell expansion → VASP geometry optimization with frozen bottom layers. It is aimed at computational chemists and materials scientists building catalyst models, studying adsorbate binding, or converging surface energies ahead of DFT calculations.