菜单
Route DeePMD-kit requests to training or inference sub-skills. Use when the user requests machine learning potentials, DeePMD, DPA-3, DP models, or MLIP training.
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 deepmd-router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 | deepmd-router |
| description | Route DeePMD-kit requests to training or inference sub-skills. Use when the user requests machine learning potentials, DeePMD, DPA-3, DP models, or MLIP training. |
| compatibility | Requires deepmd-kit installed (pip install deepmd-kit). GPU recommended for training. |
Route DeePMD-kit requests to the appropriate sub-skill.
| User intent | Route to |
|---|---|
| Train a new DP model (DPA-3, se_e2_a, fine-tune) | train/SKILL.md |
| Run inference, predict energy/forces, evaluate model | inference/SKILL.md |
| Run MD with a DP model | ../lammps/deepmd/SKILL.md |
../data/dpdata/SKILL.md first.train/SKILL.mdtrain/SKILL.md (fine-tune section)inference/SKILL.md../lammps/deepmd/SKILL.md../data/dpdata/SKILL.md