defect-levels

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doped
SMTG-Bham / 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.
ab-initio computational-chemistry computational-materials-science defect-formation-energy defects dft doping fermi-level point-defects pymatgen semiconductors vasp defect-calculation defect-levels defect-thermodynamics shakenbreak transition-levels
Language:Python 101

SMTG-Bham / doped