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We develop a materials descriptor based on the electronic density of statesand investigate the similarity of materials based on it. As an applicationexample, we study the Computational 2D Materials Database that hosts thousandsof two-dimensional materials with their properties calculated bydensity-functional theory. Combining our descriptor with a clusteringalgorithm, we identify groups of materials with similar electronic structure.We characterize these clusters in terms of their crystal structure, theiratomic composition, and the respective electronic configurations to rationalizethe found (dis)similarities.

Density-of-states similarity descriptor for unsupervised learning from materials data