Given the possibility of similarities among structures for specific number of vacancies, we screened the initial dataset to ensure the structural diversity. To achieve this, we employed distances of atomic environment descriptors to identify and eliminate configurations that were similar to each other. This initial data-filtering process results in an initial dataset comprising 4, 629 optimized defective flake structures. Given our interest in applying the ANN potential to systems with diverse boundary conditions, the energy and forces of these structures were recalculated by employing Vienna Ab initio Simulation Package (VASP version 6.4.1) 52-54 as described in Section .