菜单
Use when the user asks to load, fetch, build, modify, or transform crystal/molecular structures. Covers database import, supercell, defects, doping, intercalation, nanotubes, and atom-level editing.
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。
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.
基于 SOC 职业分类
| name | structure-builder |
| description | Use when the user asks to load, fetch, build, modify, or transform crystal/molecular structures. Covers database import, supercell, defects, doping, intercalation, nanotubes, and atom-level editing. |
catgo_fetch_crystal — Load crystal by formula or structure_id from OPTIMADE providers
(mp=Materials Project, mc3d, alexandria, twodmatpedia, omdb)catgo_search_crystals — Search and list multiple matches. Use this first when browsing,
then catgo_fetch_crystal with a specific structure_id.catgo_fetch_molecule — Fetch molecules from PubChem by name, formula, or SMILES.Provider heuristics:
mp (largest database)twodmatpediacatgo_fetch_molecule, not OPTIMADECall catgo_structure_info to inspect the loaded structure. All structure-modifying tools
auto-fetch the current viewer structure — no need to pass structure dicts.
| Tool | Use When |
|---|---|
catgo_add_atom / catgo_add_atoms | Adding atoms at Cartesian positions (Angstroms) |
catgo_delete_atoms | Removing atoms by 0-based index |
catgo_replace_atom | Changing element at a site |
catgo_move_atom / catgo_move_atoms | Repositioning atoms |
| Tool | Use When |
|---|---|
catgo_supercell | Expanding unit cell by [na, nb, nc] or 3x3 matrix |
catgo_set_lattice | Adding/changing periodic cell (wraps molecules in a box) |
catgo_merge | Combining two structures at a given position |
| Tool | Use When |
|---|---|
catgo_build_defect | Point defects: vacancy, substitution, interstitial |
catgo_doping | Substitutional doping (replace host with dopant) |
catgo_substitution | Combinatorial multi-site substitution |
catgo_intercalation | Insert species (Li, Na) into layered structures |
catgo_build_strain | Apply strain/deformation (Voigt notation or 3x3 matrix) |
| Tool | Use When |
|---|---|
catgo_nanotube_build | Carbon or BN nanotubes from chiral indices (n, m) |
catgo_nanotube_info | Compute nanotube geometry before building |
catgo_fetch_crystal → 2. catgo_supercell → 3. catgo_doping → 4. catgo_structure_infocatgo_supercell (large enough to avoid defect-defect interaction) →catgo_build_defect → 4. catgo_structure_infocatgo_fetch_crystal (e.g. MoS2) → 2. catgo_intercalation (species="Li") → 3. Verify