Deepmd Finetune Dpa3
jinzhezenggroup/computational-chemistry-agent-skillsFine-tune a DPA3 model in DeePMD-kit using the PyTorch backend. Use when the user wants to adapt a pre-trained DPA3 model to a new downstream dataset. Supports fine-tuning from a self-trained DPA3 model (.pt checkpoint), from a multi-task pre-trained model, or from a built-in pretrained model downloaded via `dp pretrained download` (e.g., DPA-3.1-3M, DPA-3.2-5M, DPA-3.3-1M). Covers single-task and multi-task fine-tuning workflows.
At a glance
This skill is for Coding and helps you fine-tune a dpa3 model on custom data, adapt a pre-trained deepmd model to new datasets, and set up multi-task fine-tuning workflows.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/machine-learning-potentials/deepmd-finetune-dpa3 ~/.claude/skills/deepmd-finetune-dpa3
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
Deepmd KitDpa3Pytorchmolecular-dynamicsModel Adaptationfine-tuning
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