COHP — анализ химических связей в кристаллах

★ 7.5 · general

cohp is a Claude Code skill that performs Crystal Orbital Hamilton Population (COHP) analysis of chemical bonding in crystalline materials using the catgo_analyze tool and the cohp_analysis workflow node. It reads COHPCAR.lobster files produced by LOBSTER from VASP DFT output, enabling queries for specific atom-pair bonds, orbital decomposition (s-s, p-d, d-d with filtering and aggregation), and retrieval of integrated ICOHP values from ICOHPLIST.lobster as a quantitative bond-strength metric. The skill supports a complete end-to-end workflow: a VASP static calculation with ISYM=-1 and sufficient NBANDS, followed by a downstream cohp_analysis node. It targets computational chemists and materials scientists studying adsorbate-surface interactions (e.g., CO–Pt d-band), heterogeneous catalyst design, and bonding versus antibonding character from first-principles calculations.