Fig. 3. Schematic depiction of the SpookyNet architecture with color-coded view of individual components.

a Architecture overview, for details on the nuclear and electronic (charge/spin) embeddings and basis functions, refer to Eqs. (9), (10), and (13), respectively. b Interaction module, see Eq. (11). c Local interaction block, see Eq. (12). d Nonlocal interaction block, see Eq. (18). e Residual multilayer perceptron (MLP), see Eq. (8). f Pre-activation residual block, see Eq. (7).