Screening toward the Development of Fingerprints of Atomic Environments Using Bond-Orientational Order Parameters
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DOI: 10.1021/acsomega.1c06587
Abstract: A combination of atomic numbers and bond-orientational order parameters is considered a candidate for a simple representation that involves information on both the atomic species and their positional relation. The 504 candidates are applied as… read more here.
Keywords: open babel; order parameters; bond orientational; orientational order ... See more keywords