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.
dft vasp computational-chemistry defects ab-initio semiconductors doping pymatgen defect-formation-energy point-defects computational-materials-science fermi-level defect-thermodynamics defect-levels transition-levels shakenbreak defect-calculation
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Updated
Dec 19, 2024 - Python