Compute adsorption/reaction Gibbs free energies, free-energy diagrams, and electrochemical overpotentials (HER/ORR/OER/CO2RR/NRR) with VASP. The per-species pipeline is geo_opt → freq → Gibbs; CHE references; ΔG → η. Use whenever a study's target is a FREE energy (not raw DFT energy) — overpotential, free-energy diagram, ΔG of adsorption/reaction, limiting potential. Pairs with the catgo-campaign skill for orchestration.
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TL;DR: G = E_DFT + ZPE − TΔS. Every species in a ΔG needs geo_opt and freq. Per-species pipeline:
geo_opt → freq → Gibbs; assemble ΔG → η.
Any study whose target is a free energy — overpotential η, free-energy diagram, ΔG of adsorption/reaction, limiting potential (HER/ORR/OER/CO2RR/NRR, adsorption thermo). Raw geo_opt energies are NOT enough: add ZPE + TΔS from frequencies.
FORCES: max atom < |EDIFFG|.vasp_gam on shared; slabs vasp_std + k-mesh on compute.catgo freq-inputs — build a VASP freq input from a relaxed CONTCAR/POSCAR
(adsorbate: fix surface, free adsorbate atoms; gas: all free). Runs from ANY directory:
catgo freq-inputs --structure <CONTCAR> --out <dir> [--gas | --free-elements O,H].
Wraps scripts/build_freq_inputs.py (call the script directly only if catgo isn't on
PATH; resolve it as <this skill base>/scripts/build_freq_inputs.py, never a hardcoded
~/.claude/... path).references/method.md — full thermo + freq setup + CHE/ORR/OER/HER pathway formulas +
the η definition. Read for the exact equations.examples/orr-pt111.md — a worked ORR-on-Pt(111) instance (build freq, assemble η).catgo freq-inputs from each CONTCAR → submit freq → catgo freq --mode adsorbed|gas
→ ZPE + TΔS → G.vasp-freq, gibbs, her, oer,
energy-diagram skills.)In a CatGo campaign, wire this into plan.md and let the loop fire freq per species — see
the catgo-campaign + catgo-campaign-loop skills.
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Generate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.
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Use when the user asks to place an adsorbate molecule on a surface, find adsorption sites, or set up a surface+adsorbate model for DFT.
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Use when the user asks for adsorption energy, binding energy, or wants to compare how strongly a molecule binds to a surface.
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Use when the user asks to analyze computational results: Gibbs free energy, OER/HER/CO2RR overpotentials, adsorption energy, convergence tests, DOS/d-band analysis, or Bader charge analysis.
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Use AmberTools antechamber for molecular force field parameterization. Generates GAFF/GAFF2 parameters and AM1-BCC or RESP charges for use in AMBER or LAMMPS classical MD simulations.
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One-shot recipes for adding, deleting, moving, and replacing individual atoms in the active CatGo viewer structure. Use whenever the user asks to "add an atom", "delete atoms", "remove this atom", "move atom N", "replace H with Li", or any single-atom edit — including "add a hydrogen on top of atom 12" / "delete atoms 5–9" / "swap the oxygen at site 3 for fluorine". Skips the discovery loop (no need to list structure tools or check adsorption sites first); goes straight to the matching `catgo_structure` action. Triggers in Chinese on 加原子, 删原子, 减原子, 移动原子, 替换原子, 增加氢, 删除氧, 把 ... 换成 ....
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