Stacking van der Waals materials

We have developed a code (CellMatch [1]) that searches for common unit cells of two layered structures. Typically the two structures will not have a common lattice constant so a compromise is needed between the size of the cell and the strain imposed on one of the structures. Whether it is a heterostructure of two van der Waals materials or a vdW material on a substrate CellMatch searches through possible common unit cells yielding a strain for each result. We demonstrate the use of the code in combination with Density Functional Theory calculations - by studying cases of MoS2 growth on the sapphire surface, and hBN on the Ir(111). [1] P. Lazic, Comput. Phys. Comm. \textbf{197}, 324 (2015).