xtbloom-integrate-ase-dpdata
From the author
Integrate xTBloom with ASE or dpdata for molecular energy, force, charge, labeling, relaxation, optimizer, or dynamics workflows. Use when an AI coding agent needs to attach the xTBloom ASE calculator, configure dpdata's xtbloom driver or batch minimizer, preserve the adapters' eV/angstrom conventions, choose reproducible versus warm-started execution, or diagnose unsupported periodic inputs.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill xtbloom-integrate-ase-dpdata -a claude-code
Installs to .claude/skills/xtbloom-integrate-ase-dpdata/ · Each command fetches the skill straight from GitHub with the open skills CLI.
No download: this skill’s licence (LGPL-3.0) does not let us redistribute its files. The install commands fetch them from GitHub instead.
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