Deepmd Python Inference
jinzhezenggroup/computational-chemistry-agent-skillsRun Python inference with DeePMD-kit models using the DeepPot API. Use when the user wants to load a trained/frozen DeePMD model (.pth or .pb) or a built-in pretrained model (e.g., DPA-3.2-5M) in Python, predict energy/force/virial for atomic configurations, evaluate descriptors, or calculate model deviation between multiple models. Also covers using `dp test` CLI for batch evaluation against labeled data.
At a glance
This skill is for Coding and helps you run deepmd model inference on atomic structures, predict energy and forces with deepmd, and evaluate model deviation between deepmd models.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/machine-learning-potentials/deepmd-python-inference ~/.claude/skills/deepmd-python-inference
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
Deepmd Kitmolecular-dynamicsmachine-learningAtomic SimulationpythonDeepot Api
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