However, the MAE distributions and RMSE for the C (2) subset remain largely unchanged in both orbit-based models, likely due to its role as a "force outlier" for carbon atoms. By employing orbits, the larger C subset is effectively decoupled from smaller and chemically distinct C , allowing orbitbased models to significantly enhance force reconstruction for C . Similarly, nitrogen atoms also exhibit improved force predictions when orbit-based models are used. This can be attributed to the fact that, in the default MACE model, the nitrogen subset initially has the highest error, 0.60 kcal/(mol•Å), making it more responsive to orbit-based encoding. As a result, its MAE distributions improve, ultimately aligning the nitrogen atoms and C RMSEs at 0.56 kcal/(mol•Å).