home/categories/scientific-computing/jinzhezenggroup-computational-chemistry-agent-skills-data-processing-pymatgen-structure-skill-md
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pymatgen-structure
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.
maintainer
jinzhezenggroup
Mis à jour 3/23/2026
Étoiles
32
Forks
10
quick start
Installation and usage
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.
Installation
$ install --globalskills.sh
Utilisation
Après l'installation, vous pouvez utiliser ce skill en exécutant la commande suivante dans votre terminal :
skills use pymatgen-structure