MultiShifter: Software to generate structural models of extended two-dimensional defects in 3D and 2D crystals

Extended defects in crystals, such as dislocations, stacking faults and grain boundaries, play a crucial role determining wide variety of materials properties. can also lead to novel electronic properties two-dimensional materials, demonstrated by recent discoveries emergent phenomena twisted graphene bilayers. This paper describes several approaches construct crystallographic models extended crystals for first-principles structure calculations, including (i) parameterize generalized cohesive zone fracture studies meso-scale dislocations (ii) The are implemented an open source software package called MultiShifter.