To further analyze the performance of E3NN, we present the MAE and the distribution ranges of multipole moments for different elements using both the BS-ISA and Hirshfeld 14 methods, as detailed in Tables and. It is evident that the MAE values exhibit noticeable variations across different elements for all multipole moments. The magnitude of the error is generally in a consistent trend with the width of the distribution range of the corresponding quantities. For instance, the range for the quadrupole moment of sulfur (S) using both the BS-ISA and Hirshfeld methods is approximately 2.5 e/ Å2 , which is notably higher than that for other elements, the range of quadrupole moment on other elements do not exceed 1.5 e/ Å2 . This indicates that accurately predicting the quadrupole moments for sulfur poses a greater challenge, resulting in an MAE of roughly 5 me/ Å2 . This simply indicates that the S parameters experience more structure-dependent variations, thus are more difficult to model. Nevertheless, as we stated above, the overall accuracy is still quite satisfactory.