Fig. shows relative isomer energies with respect to the lowest energy structure for MBE (light color) and mbGDML (dark color) methods. The ESI provides comparable figures for mb-GAP and mbSchNet. Figures showing absolute energy predictions for these structures are also shown in the ESI and help determine where error cancellation comes into play. First, we discuss the inherent errors in MBE data versus supersystem MP2 data (gray). These MBE predictions generally capture the relative energy trends of water, acetonitrile, and methanol isomers. Water predictions showed increasing errors with system size, indicating the importance of higher-order contributions (as expected). Acetonitrile 5mers and 6mers (Fig. ) show small energy differences that are not monotonically increasing. This is likely due to challenging electrostatics and polarization from dipole-dipole interactions. Methanol isomer MBE predictions showed this same trend as water, but higher-energy structures now exhibit lower MBE errors. This suggests that higher-order contributions are crucial for stabilizing low-energy methanol structures. Incomplete basis sets and basis set superposition errors (BSSE) are known to impact MBE accuracy. The def2-TZVP basis set was chosen for its balance of cost and accuracy, as the larger aug-cc-pVTZ basis set only improved the energy MAE by 0.15 kcal/mol. BSSE corrections are not included here because the n-body energies and forces would depend on the original supersystem-thereby limiting data set transferability.