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
Atualizado 3/23/2026
Estrelas
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.
Instalação
$ install --globalskills.sh
Uso
Depois de instalar, você pode usar esta skill executando o seguinte comando no terminal:
skills use pymatgen-structure