To go deeper into the effects of different structural encodings on specific subsets of atoms, we separately analyze the precision of the predicted forces for nitrogen atoms (N), carbons bonded to nitrogen (C ), and all other carbons (C ). Figures ) and (f) show the force MAE distributions for those atoms, illustrating the influence of the local pyridinic-N defect on the performance of MACE models when trained with 500 configurations. By examining these subsets individually, one finds that orbits-based models outperform the default one most noticeably for C -the largest subset of atoms. For C , the MAE distributions of the models narrow and shift toward smaller errors, reducing the RMSE from 0.43 (0NN) to 0.39 (1NN) and 0.35 (1+2NN) kcal/(mol•Å).