Размещение адсорбата на поверхности для DFT

★ 7.5 · general

structure-adsorbate is a Claude Code skill that places adsorbate molecules on surface slabs to prepare surface+adsorbate models for DFT calculations. It combines the ferrox Rust engine (`find_adsorption_sites`) for locating adsorption sites — ontop, bridge, and hollow — with the CatGo placement engine (`utils/adsorbate_placement.py`) for Rodrigues rotation, overlap detection, and multi-dentate support. Thirteen adsorbate species are supported: OH, O, OOH, H, H2O, CO, CO2, N2, NH, NH2, NH3, CHO, and COOH. The task runs locally without HPC and outputs the slab+adsorbate structure as JSON, ready to connect to a geo_opt node targeting VASP. It is aimed at researchers in heterogeneous and electrocatalysis who need to set up surface intermediates before geometry optimization.