Расчёт энергии адсорбции молекул методом DFT

★ 7.5 · general

adsorption-energy is a Claude Code skill that calculates the adsorption energy of a molecule on a surface using the formula E_ads = E(slab+adsorbate) − E(slab) − E(adsorbate_gas) and orchestrates three parallel DFT calculations via VASP. The workflow relies on catgo_workflow_engine, catgo_fetch, and catgo_structure tools to build a clean slab, place the adsorbate at a target site, and optimize the gas-phase molecule in a vacuum box of at least 15 Å with Gamma-only k-points. ZPE correction through Gibbs free energy is supported, and multiple adsorption sites — top, bridge, hollow — can be compared within a single workflow using the Python API or MCP calls. The skill is designed for computational catalysis and surface science tasks where quantifying binding strength or identifying the most stable adsorption configuration is essential.