xtb

80 / 100 · Low risk

Fine to try. Some of what it can do is expected: a coding skill usually runs build and test commands.

By jinzhezenggroup/computational-chemistry-agent-skills (GitHub) · coding · 157 stars · scanned at commit 8ab83a9

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.

Works with any agent that supports SKILL.md skills.

What this skill can do

Downloads and installs other software

The author does not mention this.

Found in 2 places.

quantum-chemistry/xtb/SKILL.md, line 61For one-off Python scripts, prefer `uv run` instead of `uvx` because this is a Python package used inside a Python script, not a standalone CLI tool.
quantum-chemistry/xtb/references/commands-and-workflow.md, line 106- Prefer `uv run`, not `uvx`, for these Python-script patterns.

Runs commands on your computer

The author does not mention this. Expected for a coding skill.

Found in 1 place.

quantum-chemistry/xtb/SKILL.md, line 66uv run --no-project --with ase --with xtb --with typing_extensions python your_script.py

Install

Paste this into your terminal. It downloads exactly the version we scanned, not whatever is newest.

if [ -e ~/.agents/skills/'xtb' ] || [ -L ~/.agents/skills/'xtb' ]; then echo 'A skill folder named xtb already exists — not replacing it' >&2; false; else d=$(mktemp -d) && git clone --quiet --filter=blob:none --no-checkout 'https://github.com/jinzhezenggroup/computational-chemistry-agent-skills' "$d" && git -C "$d" checkout --quiet '8ab83a96292bb4d13ba7e4a2b015015f0332e8cc' -- 'quantum-chemistry/xtb' && mkdir -p ~/.agents/skills && cp -R "$d"/'quantum-chemistry/xtb' ~/.agents/skills/'xtb' && rm -rf "$d"; fi

Codex reads ~/.agents/skills directly. For Claude Code, Cursor, Copilot, Gemini CLI, Antigravity or OpenCode, also link it. For Claude Code: ln -s ~/.agents/skills/'xtb' ~/.claude/skills/'xtb' (other agents: ~/.cursor/skills, ~/.copilot/skills, ~/.gemini/skills, ~/.gemini/config/skills, ~/.config/opencode/skills). Or install through the finder skill, which does both.

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Score history

Date	Version	Score
2026-11-07	`8ab83a9`	80