From polyhedra to crystals: a graph-theoretic framework for crystal structure generation | Synapse
March 21, 2026Open Access
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
Abstract
Crystal structure generation via polyhedral tiling: we encode space-filling polyhedra as a dual periodic graph and generate crystal structures through the standard realization of this graph.