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Screening toward the Development of Fingerprints of Atomic Environments Using Bond-Orientational Order Parameters
[Image: see text] 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 the fingerprint of the molecules store...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8829853/ https://www.ncbi.nlm.nih.gov/pubmed/35155951 http://dx.doi.org/10.1021/acsomega.1c06587 |