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
Обновлено 23.03.2026
Звёзды
32
Форки
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.
Установка
$ install --globalskills.sh
Использование
После установки вы можете использовать этот skill, выполнив следующую команду в терминале:
skills use pymatgen-structure