The seventh blind test of crystal structure prediction: structure generation methods

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ORCID: https://orcid.org/0000-0002-7285-9389 and Cole, J. C. ORCID: https://orcid.org/0000-0002-0291-6317 (2024) The seventh blind test of crystal structure prediction: structure generation methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 80 (6). pp. 517-547. ISSN 2052-5206 doi: 10.1107/S2052520624007492

Abstract/Summary

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/119230
Identification Number/DOI	10.1107/S2052520624007492
Refereed	Yes
Divisions	Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy > Pharmaceutics Research Group
Publisher	International Union of Crystallography
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