How to understand the "bond graph"? #138
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I am a computer science major, and I don't have a deep understanding of materials science. I find it challenging to comprehend the representation of the "bond graph" in the chgnet code. Why is there a distinction between directed edges and undirected edges in crystal structures? Additionally, how does the following definition effectively represent the bond graph? |
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In a crystal: (bond-angle-bond) relation is represemted in the bond-graph by (node-edge-node), where the nodes are undirected bond vectors and edge is the angle embedding + atom embedding. Undirected bond means the bond from atom1 to atom2 share weight with the bond from atom2 to atom1. |
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In a crystal: (bond-angle-bond) relation is represemted in the bond-graph by (node-edge-node), where the nodes are undirected bond vectors and edge is the angle embedding + atom embedding. Undirected bond means the bond from atom1 to atom2 share weight with the bond from atom2 to atom1.