Graph embedding tensor: unifying topological description, symmetry detection, and structure generation for two-dimensional carbon allotropes
Year: 2026
Type: article
Abstract: We introduce the embedding tensor Φ , a rank-3, purely integer tensor that elevates faces and edges to the same footing as vertices to provide a unique, coordinate-free representation of any three-connected two-dimensional carbon lattice. Defined by the incidence of vertices, edges, and polygonal faces, Φ obeys simple summation rules derived from Euler characteristics. Casting Φ into a flag graph enables exact, tolerance-free identification of wallpaper symmetries. Building on this algebraic framework, we develop an iterative add-dimer search that generates all structures with N F faces from all crystals with N F − 1 faces, while automatically discarding duplicates via tensor isomorphism and spotting non-primitive cells through symmetry checks. Exploiting symmetry keeps the combinatorial growth of dimer insertions tractable even for N F > 5, transforming an otherwise exponential search into a practically feasible approach for high-throughput exploration. Once candidate topologies are enumerated, approximate real-space coordinates and lattice vectors can be reconstructed analytically from Φ and sparse crossing matrices, providing initial geometries for electronic or vibrational calculations. The method delivers an end-to-end pipeline from exhaustive, symmetry-aware enumeration to metadata tagging and coordinate generation, while requiring only integer arithmetic.
Source: npj Computational Materials
Institutions: Pennsylvania State University, Universidade Federal do Piauí
Language: English
Subfield: Geometry and Topology
Field: Mathematics
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,490
OpenAlex ID: W7124180344