Discovery of correlated electron molecular orbital materials using graph representations

Here we establish CEMO materials as a systematically discoverable class and introduce a graph-based framework to identify, classify, and organize transition-metal cluster motifs in inorganic solids.

Starting from crystal structures in the Materials Project, we construct transition metal connectivity graphs, extract cluster motifs using a bond-cutting algorithm, and determine cluster point groups, effective cluster sublattice dimensionality, and translational symmetry. Applying this approach in a high-throughput screen of 34,548 compounds yields 5,306 cluster-containing materials, including 2,627 stable or metastable compounds with isolated clusters and 984 materials featuring mixed-metal clusters.