This shift can be explained by the absence of attractive long-range interactions (e.g. dispersion or electrostatics) in the GemNet potential. While message-passing neural networks can in principle include information from beyond their cutoff distance, the QM7-x database exclusively consists of small molecules so that long-range interactions simply cannot be learned from it. Methods to include long-range interactions are proposed in literature and could also be applied to the Gem-Net architecture. Nonetheless, GemNet and DFT energies are highly correlated (R 2 = 0.998, see SI) and the standard deviation of the AE error distribution is only 0.045 eV so that the MD trajectory for this system should still be considered to be of high quality. While the long-range interactions are thus considerable in magnitude, they do not fluctuate very strongly. This is also the case for the other molecules, which display very narrow AE error distributions. Similarly, force component errors are consistently small, with MAEs between even 0.012 eV Å-1 and 0.036 eV Å-1 .