Fig. 7: SAMBA structure generation workflow.
From: A high-throughput framework and database for twisted 2D van der Waals bilayers
Schematic representation of the SAMBA code workflow for constructing twisted homo- and heterobilayers based on the coincidence lattice method. The pipeline is divided into six main stages. I) The operating loop combines the 63 selected monolayers, generating 2016 combinations (AA/AB). II) Supercell creation and obtaining all possible cells for Material A and Material B. III) Comparison of candidate cells using the coincidence lattice method and mismatch criteria, resulting in the twist angle and cell area. IV) Initial set of generated twisted bilayers. V) Filtering of structures to eliminate non-unit cells and identical lattices, employing an initial decomposition test and geometric comparison. VI) Final storage of the generated structures. The graph shows the number of generated bilayers (blue bars) and the cumulative growth (red line) of accumulated bilayers as the number of atoms in the cell increases (up to 100 atoms).
