pymatgen-structure
From the author
Structure manipulation and crystal analysis workflows based on pymatgen. USE WHEN you need to read/write common atomistic formats (CIF, POSCAR, XYZ), build supercells, perform site substitution/doping, inspect symmetry (space group), or compute local structure descriptors for materials tasks.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill pymatgen-structure -a claude-code
Installs to .claude/skills/pymatgen-structure/ · Each command fetches the skill straight from GitHub with the open skills CLI.
No download: this skill’s licence (LGPL-3.0) does not let us redistribute its files. The install commands fetch them from GitHub instead.
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