Комбинаторный перебор замен в кристаллических структурах

★ 7.5 · general

structure-substitution is a Claude Code skill that performs combinatorial element substitution across crystalline structures using the catgo_substitution MCP tool. It generates the full Cartesian product of replacements over multiple independent site groups: all positions within a group receive the same element per combination, so 4 A-site candidates × 5 B-site candidates produce 20 perovskite compositions. A max_structures cap (default 500) prevents accidental generation of extremely large sets. Typical use cases include ABO3 perovskite composition search, high-entropy alloy sublattice screening, catalyst dopant optimization, and battery cathode design. Generated structures are unrelaxed and intended as input for a two-stage workflow — fast ML potential relaxation (e.g., MACE) followed by DFT refinement of the most promising candidates.