fig6

Figure 6. Architectures of SOTA DHNN models. (A) DeepH-E3, An E(3)-equivariant neural network representation of DFT Hamiltonian^[67]; (B) HamGNN, a data-driven E(3) equivariant GNN for the electronic Hamiltonian matrix^[77]; (C) DeePTB-E3, a novel deep learning model for predicting multiple quantum operators^[73]. SOTA: State-of-the-art; DHNN: deep Hamiltonian neural network; DFT: density functional theory; GNN: graph neural network.