deepmd-router
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.
SKILL.mdserver/catgo/workflow/skills/deepmd/SKILL.md
GitHubDeePMD Router
Route DeePMD-kit requests to the appropriate sub-skill.
Routing Table
| 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 |
Shared Policies
- Data format — DeePMD training data must be in dpdata format. If user has VASP/QE output, route through
../data/dpdata/SKILL.mdfirst. - Model selection — DPA-3 is the recommended architecture for new projects. Use se_e2_a only for legacy compatibility.
- GPU requirement — training requires GPU. Inference can run on CPU but is much faster on GPU.
- Validation split — always hold out 10-20% of data for validation. Never train on all data.
Quick Decision Guide
- "Train a potential" / "fit a model" / "DPA-3" →
train/SKILL.md - "Fine-tune" / "transfer learn" →
train/SKILL.md(fine-tune section) - "Predict" / "evaluate" / "test model" →
inference/SKILL.md - "Run MD with DP" / "LAMMPS + DeePMD" →
../lammps/deepmd/SKILL.md - "Convert data" / "prepare training data" →
../data/dpdata/SKILL.md