Figure and Figure plot the results once again, this time coloring the points according to the first-and second-order cumulative error terms, respectively. We can see along this vertical line that both the first-and second-order cumulative error terms are significant. The presence of two large error terms means that our framework is unable to achieve the high precision requirements for coupling to be almost exactly zero. Figure shows an example of one of the molecules from a dimer with coupling near 0 meV. Here, we can see that many of the atomic transition charges cannot be predicted accurately by our GNN. is structurally warped, disrupting the conjugation throughout the molecule. This suggests that all terms in the coupling expression should be close to zero, and hence that very accurate ATC predictions with very small errors would be required for the GNN to reproduce this result. Taken together, these results demonstrate that our framework can be used when the actual coupling between molecules in the crystals is strong. For cases where the coupling is negligible, and each term in the coupling expression needs to be estimated with high accuracy to prevent the propagation of errors, our framework becomes ineffective and should be treated with caution. We will briefly return to this point in the next section.