pymatgen
github.com/materialsproject/pymatgenPython Materials Genomics: robust materials analysis library defining classes for structures and molecules with support for many electronic structure codes; foundational toolkit powering the Materials Project (Berkeley Lab, 1.8K+ stars)
Sourced from
- Awesome AI for Science — github.com/materialsproject/pymatgen
- GitHub — github.com/materialsproject/pymatgen
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