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

ABSTRACT: 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 determined experimentally. The agreement of predicted and experimental structures forms the basis of evaluating the results from the Cambridge Crystallographic Data Centre (CCDC) blind assessment of crystal structure prediction, which further motivates the pursuit of rigorous alignments. Evaluating crystal structure packings using coordinate root-mean-square deviation (RMSD) for N molecules (or N asymmetric units) in a reproducible manner requires metrics to describe the

SUBMITTER: Nessler AJ 

PROVIDER: S-EPMC9721330 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature