Prepare and explain xTB semiempirical quantum-chemistry workflows for single-point energy, forces, charges, dipole, geometry optimization, and molecular dynamics. Use when the user asks for xTB calculations directly, or wants to use xTB through Python/ASE/dpdata bridges while keeping xTB as the primary method rather than as an ASE-only backend.
At a glance
This skill is for Research and helps you set up xtb single-point energy calculations, optimize molecular geometry with xtb, and run xtb molecular dynamics simulations.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/quantum-chemistry/xtb ~/.claude/skills/xtb
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
XtbQuantum ChemistrySemiempiricalmolecular-dynamicsAsepython
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