ShakeNBreak: Navigating the defect configurationallandscape

Point defects are present in all crystalline solids, controlling the properties and performance of most functional materials, including thermoelectrics, photovoltaics and catalysts. However, the standard modelling approach, based on local optimisation of a defect placed on a known crystal site, can miss the true ground state structure. This structure may lie within a local minimum of the potential energy surface (PES), trapping a gradient-based optimisation algorithm in a metastable arrangement and thus yielding incorrect defect structures that compromise predicted properties As such, an efficient way to explore the defect energy landscape and identify low-energy structures is required.