Pymatgen Structure
jinzhezenggroup/computational-chemistry-agent-skillsStructure 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.
At a glance
This skill is for Research and helps you read and write crystal structure files, build supercells from atomic structures, and perform site substitution and doping.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/data-processing/pymatgen-structure ~/.claude/skills/pymatgen-structure
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
PymatgenCrystallographymaterials-scienceCifPoscarAtomistic Simulation
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