Progressive alignment of crystals: reproducible and efficient assessment of crystal structure similarity

During in silico crystal structure prediction of organic molecules, millions of candidate structures are often generated. These candidates must be compared to remove duplicates prior to further analysis (e.g. optimization with electronic structure methods) and ultimately compared with structures det...

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Detalles Bibliográficos
Autores principales: Nessler, Aaron J., Okada, Okimasa, Hermon, Mitchell J., Nagata, Hiroomi, Schnieders, Michael J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9721330/
https://www.ncbi.nlm.nih.gov/pubmed/36570662
http://dx.doi.org/10.1107/S1600576722009670

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9721330/
https://www.ncbi.nlm.nih.gov/pubmed/36570662
http://dx.doi.org/10.1107/S1600576722009670

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