To explore the robustness of the GemNet potentials within the scope of their training set, constant temperature MD simulations were performed for 20 representative molecules from QM7-x (see FIG. ). Here, care was taken to include all atom types in the dataset. For each molecule, 1 ns trajectories were generated with a 0.5 fs timestep at three different temperatures (300 K, 600 K and 1200 K), using all models presented in the learning curve (see SI for details on the MD simulations). The rationale for using these temperatures is that they lead to increasingly extensive exploration of phase space. Indeed, it is not uncommon to use high temperature dynamics for this purpose, e.g. in replica exchange MD. From each trajectory, 72 configuration were uniformly sampled and the corresponding energies and forces computed with identical DFT settings to the ones used for the QM7-x set.