Fig. 1: The crystal graph.
From: A geometric-information-enhanced crystal graph network for predicting properties of materials
a NaCl crystal structure. b crystal graph with num of neighbors=8, each arrow represents a directed edge from one atom node to another. In this graph \(G=({P}_{{{{{{\rm{c}}}}}}},\left\{v\right\},{{{{{\rm{\{}}}}}}u{{{{{\rm{\}}}}}}})\). The global descriptor \({P}_{{{{{{\rm{c}}}}}}}=(\Omega ,{{{{{\bf{a}}}}}},{{{{{\bf{b}}}}}},{{{{{\bf{c}}}}}})\), node set \({{{{{\rm{\{}}}}}}v{{{{{\rm{\}}}}}}}=({v}_{i},{v}_{j})\), edge set \({{{{{\rm{\{}}}}}}u{{{{{\rm{\}}}}}}}=({u}_{\left({ii}\right),l},{u}_{\left({ij}\right),m},{u}_{\left({jj}\right),n},{u}_{\left({ji}\right),k}{{{{{\rm{|}}}}}}l,m,n,k\in [{{{{\mathrm{1,4}}}}}])\).
