Software developed by MCC members

Defect Analysis Package

DefAP is a program developed to facilitate the exploration of a material's defect chemistry. The code enables the easy manipulation of chemical potentials to examine how the defect population of a material changes in response to its local environment. Rapid generation of high-quality plots and videos supports efficient exploration of defect chemistry and the identification of secondary phases. DefAP provides a wide range of features, with rapid exploration facilitated by automatic plotting, carefully designed data labelling, and data simplification options, enabling the generation of publication-quality plots and presentation-ready videos.

doped

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.

ShakeNBreak

ShakeNBreak is a defect structure-searching method employing chemically-guided bond distortions to locate ground-state and metastable structures of point defects in solid materials.

easyunfold

easyunfold implements band structure unfolding for alloyed/disordered/defective/symmetry-broken supercells for k-point paths of the primitive cell.