Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
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.
Defect structure-searching employing chemically-guided bond distortions
