pymatgen
From the author
Python Materials Genomics library for structure analysis, thermodynamics, and electronic properties. Parse/create crystal structures (CIF, POSCAR), query Materials Project for DFT-computed properties, analyze phase and Pourbaix diagrams, compute XRD patterns, generate DFT inputs for VASP, Quantum ESPRESSO, CP2K. Alternatives: ASE (MD/geometry), AFLOW (high-throughput), OVITO (visualization).
Install
npx skills add jaechang-hits/SciAgent-Skills --skill pymatgen -a claude-code
Installs to .claude/skills/pymatgen/ · Each command fetches the skill straight from GitHub with the open skills CLI.
Byte-identical to the scanned commit, with the repository’s licence and a SOURCE.txt.
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