菜单
Use when the user asks about surface slabs, Miller indices, adsorbate placement, adsorption sites, water layers, passivation, heterostructures, lattice matching, moire bilayers, or catalysis workflows.
用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
基于 SOC 职业分类
Create and manage computational chemistry workflows with CatGo. Supports VASP, CP2K, ORCA, MLP, LAMMPS. Build OER/HER/CO2RR workflows, geometry optimization, frequency analysis, Gibbs energy calculations.
Run and resume the CatGo md-orchestration poll loop — delegate each poll to a subagent (keep main context lean), verify convergence by force, auto-advance each converged species per-species (pipeline, not barrier), and resume a campaign from disk after context compaction / new session. Use when driving or resuming a campaign's job-watch loop. Pairs with catgo-campaign.
Run a CatGo file-first md-orchestration "campaign" — a multi-step / high-throughput computational-materials study (e.g. SAA HER screening) driven from a human-readable folder + markdown tree, not the DB workflow engine. Use when the user says "跑一个 campaign", "md 模式跑", "high-throughput screening", or wants an agent-in-the-loop study with stages/funnel/analysis/report. Requires `catgo` on PATH.
Route computational chemistry requests to the correct software and task skill. Entry point for all CatGo agent interactions.
Drive a file-first, agent-in-the-loop computational campaign via a folder + markdown tree (no DB). Use when the user opts out of the visual workflow engine.
Authoring conventions for CatGo md-orchestration campaigns — progressive markdown, README+INDEX pairs and keeping them current, logging interventions to LESSONS, human-readable (never-hash) names, and the progressive (top→stage→calc) plan. Use when creating/editing any campaign markdown (plan/README/INDEX/STATUS/LESSONS) so the file tree stays navigable and resumable. Pairs with catgo-campaign.
| name | surface-catalysis |
| description | Use when the user asks about surface slabs, Miller indices, adsorbate placement, adsorption sites, water layers, passivation, heterostructures, lattice matching, moire bilayers, or catalysis workflows. |
catgo_generate_slab with miller_index as [h, k, l]
min_slab_size=10.0 A, min_vacuum_size=15.0 Acatgo_structure_infoMiller index selection:
| Surface | Miller Index | Common Use |
|---|---|---|
| FCC (111) | [1,1,1] | Close-packed, catalysis |
| FCC (100) | [1,0,0] | Open surface |
| BCC (110) | [1,1,0] | Close-packed |
| Rutile (110) | [1,1,0] | TiO2 catalysis |
| Perovskite (001) | [0,0,1] | ABO3 surfaces |
catgo_adsorption_sites — Find top, bridge, hollow sites. height default 2.0 A.catgo_adsorption_place — Place adsorbate at chosen site coordinates.Get adsorbate molecules via catgo_fetch_molecule:
catgo_passivate — Cap dangling bonds with pseudo-hydrogen on slab bottom surface.
Requires both slab and bulk reference structure dicts.
catgo_water_layer — Add TIP4P water layer for solid/liquid interface models.
Parameters: z_start, z_end, min_distance (overlap removal), equilibrate (optional LAMMPS).
catgo_hetero_search — Find lattice-matched substrate/film pairscatgo_hetero_build — Build interface from selected matchcatgo_hetero_build_intermat — Simpler pipeline, less control but faster prototyping.
catgo_moire_search — Find commensurate twist angles with supercell sizescatgo_moire_build — Build bilayer at selected anglecatgo_fetch_crystal (bulk, e.g. Pt)catgo_generate_slab (miller_index=[1,1,1], min_slab_size=12, min_vacuum_size=15)catgo_passivate (bottom surface)catgo_adsorption_sites (find sites)catgo_fetch_molecule (get adsorbate)catgo_adsorption_place (place at chosen site)catgo_structure_info (verify)