Pymatgen (Claude Skill)

Materials science toolkit.

Type	Claude Skill
Supplier	K-Dense Inc. (community OSS)
Availability	GA — part of the actively maintained K-Dense scientific-agent-skills collection
Pricing	Free / OSS (MIT)
Capabilities	Read/Write — Claude runs the skill’s Python locally (Bash), not as an MCP tool

How to install

• Also packaged in the SciAgent-Skills collection (jaechang-hits (community OSS, CC BY 4.0)): clone jaechang-hits/SciAgent-Skills and run /plugin install sciagent-skills in Claude Code (or copy skills/scientific-computing/pymatgen into ~/.claude/skills/).
• Claude Code / Claude.ai — Skills CLI (recommended):

  npx skills add K-Dense-AI/scientific-agent-skills
  

  Installs the K-Dense collection; enable the pymatgen skill when prompted. Works across Claude Code, Cursor, and Codex via the Agent Skills spec (requires Node ≥ 18).

• Claude Code / Claude Desktop — manual clone:

  git clone https://github.com/K-Dense-AI/scientific-agent-skills
  cp -r scientific-agent-skills/skills/pymatgen ~/.claude/skills/
  

  Project-scoped alternative: copy into .claude/skills/ instead of ~/.claude/skills/. The skill declares its own Python dependencies in its SKILL.md; install them (the K-Dense skills generally use uv / pip) when prompted on first use.

What it does

Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.

Primary use cases: Materials science toolkit.

Notes

Distributed as a SKILL.md (plus code examples) in the K-Dense collection — Claude executes it locally via Bash/Python rather than as an MCP server. Upstream license: MIT. The skill name to enable after install is pymatgen.

Sources

• K-Dense-AI/scientific-agent-skills
• skills/pymatgen/SKILL.md

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