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Vertically oriented materials, such as van der Waals heterostructures, thathave novel hybrid properties are crucial for fundamental scientific researchand the design of new nano-devices. Currently, most available theoreticalmethods require applying a supercell approach with periodic boundary conditionsto explore the electronic properties of such nanomaterials. Herein, we presentsupercell-core software, which provides a way to determine the supercell ofnon-commensurate lattices, in particular, van der Waals heterostructures.Although this approach is very common, most of the reported work still usessupercells that are constructed 'by hand' and on a temporary basis. Thedeveloped software is designed to facilitate finding and constructing optimisedsupercells (i.e., with small size and minimal strain accumulation in adjacentlayers) of vertically stacked lattices.

Supercell-core software: a useful tool to generate an optimal supercell for vertically stacked nanomaterials