for which a quick insightful re-derivation of (21) yields A fit on the atomization energies also yield linear relations (21) with α ≈ 1.8 [R 2 = 0.79, R 2 = 0.77] (see Figures and). This deviation from α = 1 is to be expected from the architecture of SchNet, in which the final atomization energies are obtained from a fully connected feed-forward neural network. Furthermore, a closer scrutiny of Figures and reveals a substructure into bands for which each individual α is closer to 1, which may point towards a more locally fine-tuned sub-classification of the alcohol/aldehyde and alkane/alkene groups for atomization energy.