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
Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093
