In the context of FOs, when approaching a chemical system with the intention of using physical tools to obtain an initial viable approximation, one should begin by assessing the dimensionality of the system and identifying any existing symmetries. For instance, in the case of metallic alloys, a 3D bulk model with point impurities is appropriate when the concentration of one metal sig-Fig. The dependency of formation energies on the distance between defects in MoS 2 with one Mo and one S vacancies obtained with neural network approaches (SchNet, CatBoost, GemNet, MagNet) and DFT. Reprinted with permission from the work of nificantly exceeds that of others. Conversely, for surface adsorption scenarios, the system is typically two-dimensional. Depending on the objectives, one might start by considering cylindrical symmetry around the adsorbate molecule.