Pinned Repositories
chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
doped
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
Atefeh-Yadegarifard's Repositories
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