From polyhedra to crystals: a graph-theoretic framework for crystal structure generation

Key Points

• The aim is to develop a method for generating crystal structures by encoding polyhedra as a dual periodic graph.
• Utilized polyhedral tiling for crystal structure generation
• Encoded space-filling polyhedra into a dual periodic graph
• Applied standard realization techniques for graph generation
• Successfully generated crystal structures from encoded polyhedra
• Demonstrated the effectiveness of the graph-theoretic approach for crystal generation