MLatom Skills
July 14, 2026 · View on GitHub
A community collection of AI-agent skills for MLatom — the open-source package for atomistic simulations with machine learning and quantum chemistry.
A skill here is a short, self-contained Markdown recipe that teaches an AI agent — Claude, Cursor, GitHub Copilot, Aider, or Protomia (the Aitomistic AI assistant for atomistic simulations) — or a human — how to do one MLatom task correctly: install it, run a method, reproduce a published workflow.
Skills are plain Markdown. No framework, no lock-in: any agent that can read a file can use them, and you can read them yourself.
Using a skill
Point your AI agent at the skill file for the task you want, for example:
"Follow
skills/installing-mlatom/SKILL.mdto set up AIQM3 in a new environment."
Or drop the skill into your project so your agent picks it up automatically — e.g. reference it from your AGENTS.md, or copy it into .cursor/rules/ or .claude/skills/. Each skill's front matter says which MLatom version it targets.
Prefer not to install anything? MLatom and many of these methods run online, registration-free, on the Aitomistic Hub and Aitomistic Lab@XMU (only for the users with academic email), where the Protomia AI assistant can run them for you.
Catalog
| Skill | What it does | MLatom |
|---|---|---|
installing-mlatom | Install MLatom and the AIQM3 add-ons in a clean environment; diagnose the common install failures | ≥ 3.23 |
More coming — and yours is welcome (see below).
Contributing
This repository is open to everyone. If you have an MLatom workflow worth sharing — a method setup, an analysis recipe, the pipeline behind a paper — please add it. See CONTRIBUTING.md; it takes about ten minutes to copy the template and open a pull request.
First-time open-source contributors are especially welcome. If anything is unclear, open an issue and ask.
Related
License
Released under the Apache License 2.0; copyright Pavlo O. Dral and contributors (see NOTICE). Contributions are accepted under the same license. Skills that accompany a publication should cite that paper — see each skill's Cite section and CITATION.cff.