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Use when the user asks to analyze DOS, band structure, COHP bonding, d-band center, or MD trajectory properties (RDF, RMSD, RMSF, hydrogen bonds, clustering, dimensionality reduction, dihedral angles, planar density).
默认使用会先检查来源的 Prompt；你也可以切换为直接命令，或下载本地副本。
决定是否安装前，请先阅读 SKILL.md，以及 SkillsMP 当前展示的配套文件。
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。
直接命令不会经过审查 Prompt；运行前请先检查来源。
npx skills add https://github.com/Hello-QM/catgo-LRG --skill electronic-analysis命令会保持在同一行。复制前请横向滚动并检查完整内容。
想先保存到本地？可下载 SkillsMP 当前能够提供的文件。
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.
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.
Route computational chemistry requests to the correct software and task skill. Entry point for all CatGo agent interactions.
基于 SOC 职业分类
正在显示 SKILL.md
| name | electronic-analysis |
| description | Use when the user asks to analyze DOS, band structure, COHP bonding, d-band center, or MD trajectory properties (RDF, RMSD, RMSF, hydrogen bonds, clustering, dimensionality reduction, dihedral angles, planar density). |
| Tool | Purpose |
|---|---|
catgo_dos_total | Total DOS |
catgo_dos_compute | Projected DOS (PDOS) for atom groups |
catgo_dos_dband | D-band center, width, filling (catalysis) |
catgo_dos_from_dir | Load DOS from remote HPC directory |
session_id from file upload or catgo_dos_from_dir{"groups": [{"atoms": [0,1,2], "channels": "d", "label": "Surface Pt d"}]}catgo_dos_compute with session_id and groupsChannel syntax: "d", "s,p", "dxy,dz2"
catgo_dos_dband(session_id, atoms=[surface_indices]) — Returns d-band center, width, filling.
occupied_only_center=True (default) for occupied d-band center| Tool | Purpose |
|---|---|
catgo_bands_data | Band energies, k-path, band gap |
catgo_bands_projections | Projected (fat) bands with orbital weights |
Report: direct/indirect gap, gap value, high-symmetry labels.
catgo_cohp_data — Crystal Orbital Hamilton Population from LOBSTER output.
bond_indices: 1-based bond numbersAll MD tools accept trajectory_b64 (base64-encoded file) and format (pdb, xyz, extxyz, lammpstrj).
| Tool | Purpose | Key Parameters |
|---|---|---|
catgo_md_rdf | Radial distribution g(r) | pairs, r_range, n_bins |
catgo_md_rmsd | RMSD over time (stability) | ref_frame, atom_indices |
catgo_md_rmsf | Per-atom fluctuation | atom_indices |
catgo_md_dihedrals | Dihedral angle evolution | atom_quartets |
| Tool | Purpose |
|---|---|
catgo_md_hbonds | Detect H-bonds per frame |
catgo_md_hbond_lifetime | H-bond lifetime autocorrelation |
Methods: baker_hubbard or wernet_nilsson. Default: D-A 3.5 A, D-H-A angle 150 deg.
| Tool | Purpose |
|---|---|
catgo_md_clustering | Cluster frames by structural similarity (kmeans/dbscan) |
catgo_md_dimreduce | PCA/t-SNE/UMAP embedding |
catgo_md_planar_density | 2D density map (diffusion analysis) |
catgo_dos_from_dir(remote_path="...") → 2. catgo_dos_total →catgo_dos_dband(atoms=[surface]) → 4. catgo_dos_compute(groups=[...])catgo_md_rdf(pairs=[["O","H"],["O","O"]]) → 2. catgo_md_hbonds →catgo_md_hbond_lifetime → 4. catgo_md_planar_density(plane="xy")