With the increasing number of training points, the right-side peak vanishes faster for the models with orbits than for those with default species, pushing the overall accuracy in the orbits' favor. At 1,000 training points, both models demonstrate a single peak distribution. The MACE model with orbits is narrower, with a peak of around 0.08 kcal/(mol•Å) compared to the MACE model with default species presenting a broader distribution and a peak at around 0.18 kcal/(mol•Å). Figure (c) depicts the distributions of the MAE across configurations for three lead orbits separately. This analysis pertains to both types of models trained on 500 configurations, thereby showcasing the individual contribution of each lead's orbit to the overall force MAE distribution. Including orbits in the model yields more significant improvements in accuracy for both the outer and in-between layers than for the middle layer. This difference is attributed to the middle layer having two times fewer lead instances than other layers. Other chemical elements within the system show similar trends and distributions.