Claude Skills · Data & Analytics
Convert and manipulate atomic simulation data formats using dpdata CLI. Use when converting between DFT/MD output formats or preparing DeePMD-kit training data. Supports 50+ formats including deepmd, xyz or extxyz, ABACUS, VASP, LAMMPS, CP2K, etc.
At a glance
This skill is for Data & Analytics and helps you convert molecular simulation data between formats, prepare training data for deepmd-kit, and transform dft output to xyz format.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/tools/dpdata-cli ~/.claude/skills/dpdata-cli
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
Dpdatamolecular-dynamicsDftVasplammpsDeepmd Kit
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