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A quantitative descriptor of local atomic environments is often required forthe analysis of atomistic data. Descriptors of the local atomic environmentideally provide physically and chemically intuitive insight. This requiresdescriptors that are low-dimensional representations of the interplay betweenatomic geometry and electronic bond formation. The moments of the local densityof states (DOS) relate the atomic structure to the electronic structure andbond chemistry. This makes it possible to construct electronic structure baseddescriptors of the local atomic environment that have an immediate relation tothe binding energy. We show that a low-dimensional moments-descriptor issufficient as the lowest moments, calculated from the closest atomicneighborhood, carry the largest contributions to the local bond energy. Here,we construct moments-descriptors that project the space of local atomicenvironments on a 2-D map. We discuss in detail the separation of variousatomic environments and their connections in the map. The distances in the mapmay be related to energy differences between local atomic environments as weshow by analytic considerations based on analytic bond-order potentials (BOP)and by numerical assessment using TB and density-functional theorycalculations. Possible applications of the proposed moments-descriptors includethe classification of local atomic environments in molecular-dynamicsimulations, the selection of structure sets for developing and testinginteratomic potentials, as well as the construction of descriptors formachine-learning applications.

Electronic structure based descriptor for characterizing local atomic environments