version: "1.0.0" 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.

DeePMD Router

Route DeePMD-kit requests to the appropriate sub-skill.

Routing Table

Shared Policies

1. Data format — DeePMD training data must be in dpdata format. If user has VASP/QE output, route through ../data/dpdata/SKILL.md first.
2. Model selection — DPA-3 is the recommended architecture for new projects. Use se_e2_a only for legacy compatibility.
3. GPU requirement — training requires GPU. Inference can run on CPU but is much faster on GPU.
4. 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