Figure presents the molecules with atoms color-coded according to two criteria: their classification into orbits, representing distinct neighborhood chemical compositions, and their individual force MAE, averaged over the entire test set. As illustrated by the example of hydrogen atoms in ethanol shown in Figure (a), three distinct types of hydrogen atoms can be identified based on their neighborhood chemical compositions. Hydrogen atoms in the R-CH 3 group share the same neighborhood chemical composition and thus belong to the same orbit (blue). In contrast, hydrogen atoms bonded to the adjacent carbon (orange) or to the oxygen atom (green) form distinct orbits, reflecting differences in their local chemical surroundings. Although these three types of hydrogen atoms exhibit intrinsically similar MAEs, their values differ depending on their specific neighborhood chemical compositions, as highlighted by the orbit-based classification. The impact of neighborhood chemical compositions on the distribution of errors is particularly evident in 1,8naphthyridine, shown Figure . Reflection symmetry inherent to the molecule ensures that symmetrically positioned atoms share identical neighborhood chemical compositions, resulting in similar MAEs. Consistent conclusions are observed when applying similar analyses to each atom in the other systems examined.