The seventh blind test of crystal structure prediction: structure generation methods
File(s)
Published version
OA Location
Author(s)
Type
Journal Article
Abstract
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.
Date Issued
2024-12-01
Date Acceptance
2024-07-30
Citation
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials, 2024, 80 (6), pp.517-547
ISSN
0108-7681
Publisher
International Union of Crystallography
Start Page
517
End Page
547
Journal / Book Title
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials
Volume
80
Issue
6
Copyright Statement
© 2024 The Author(s). This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
License URL
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/39405196
PII: S2052520624007492
Subjects
BENZENE
blind test
Cambridge Structural Database
Chemistry
Chemistry, Multidisciplinary
crystal structure prediction
CRYSTALLIZATION
Crystallography
DIFFRACTION
ENERGY
LANDSCAPES
lattice energy
MOLECULE
ORGANIC SEMICONDUCTORS
Physical Sciences
polymorphism
POLYMORPHS
Science & Technology
SIMILARITY
SOLID FORM
Publication Status
Published
Coverage Spatial
England
Date Publish Online
2024-12-01