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computational-chemistryresearch

pymatgen

Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.

lifangda
maintainer
lifangda
更新於 10/29/2025
星標
32
分支
9
quick start

Installation and usage

Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.

安裝
$ install --globalskills.sh
使用

安裝後,您可以通過在終端運行以下命令來使用此技能:

skills use pymatgen