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pymatgen

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

View Sourcescientific-computing
K-Dense-AI
maintainer
K-Dense-AI
Updated 3/3/2026
Stars
18069
Forks
1997
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.

Installation
$ install --globalskills.sh
Usage

Once installed, you can use this skill by running the following command in your terminal:

skills use pymatgen