fig2

Figure 2. (A) Structural representations: integrating structural features into GNNs, including distance only, both distance and angles, and all distance, angles, and dihedral angles. The concepts of different structural representations within the context of energy (scalar) and force (vector) prediction^[11]. The d, α, and Φ represent the bond length, bond angle, and dihedral angle, respectively; (B) Schematic diagram of massage passing and aggregation in equivariant representations of crystalline structures under a rotation operation. GNNs: Graph neural networks.