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33

159

mit

14

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-frien...

dft vasp doping defects pymatgen ab-initio fermi-level shakenbreak defect-levels point-defects semiconductors transition-levels defect-calculation defect-thermodynamics computational-chemistry defect-formation-energy computational-materials-science

Created 2020-05-19

2,162 commits to main branch, last one 10 days ago

ShakeNBreak SMTG-Bham

19

86

mit

4

Defect structure-searching employing chemically-guided bond distortions

dft vasp python3 science pymatgen ab-initio materials distortions point-defects semiconductors materials-design symmetry-breaking structure-searching materials-informatics computational-chemistry

Created 2021-08-25

1,477 commits to main branch, last one 4 days ago

pydefect kumagai-group

22

54

mit

3

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

vasp python3 point-defects vasp-calculations

Created 2020-05-13

1,227 commits to master branch, last one 17 days ago