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
Nov 5, 2024 - Python