Fig. 1. Role of InterMatch and algorithm overview.

a Role of InterMatch in the materials discovery process. After materials' data are queried from major existing materials databases, InterMatch performs pairwise high-throughput screening calculations of interfacial properties, producing output that can be used as input for ab initio verification of the optimized interface candidates. b Input from the bulk database. Lattice vectors ${\overrightarrow{a}}_{\alpha }$, ${\overrightarrow{b}}_{\alpha }$, density-of-states g_α, and elastic tensors ${\tilde{\epsilon }}_{\alpha }$ of systems α = 1, 2, shown in the top and bottom subpanels, respectively. c $E_F^{\alpha }$ are bulk Fermi levels and $E_F^{\prime }$ is new equilibrium Fermi level. d Δn is the transferred charge density and d is the interlayer separation between the two systems, taken to be the sum of the largest van der Waals radii of the species in each system 1 and 2. e Superlattice vectors (left) and candidate supercells (right). Superlattice vectors v_i (orange arrows) and their near-equivalent vectors u_i (magenta arrows). Candidate supercells, formed in each basis by combining {(v_i, u_i), (v_j, u_j)} pairs specify the strain ε_i (blue arrows). f Optimal supercell minimizes the elastic energy and the number of atoms in the cell. d, f These are the outputs of the InterMatch program.