Fig. 2: Representation of local chemical environment in crystal structure. | npj Computational Materials

Fig. 2: Representation of local chemical environment in crystal structure.

From: DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules

Fig. 2

This figure illustrates the representation of the local chemical environment of atoms within a crystal structure. Nodes represent individual atoms, and edges signify the connections between them. These nodes and edges are embedded with vectors that encapsulate the characteristics of the constituent atoms, including their Local Structure Order Parameters Embedding (LOPE) and the correlations with their neighboring atoms. Additionally, a graph state vector is depicted, which accumulates the molecular or crystalline level attributes.

Back to article page