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
-
Updated
May 15, 2024 - Python