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Lookup NU author(s): Professor Mike ProbertORCiD, Jake Weatherston
This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
© 2024 International Union of Crystallography. All rights reserved. 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.
Author(s): Hunnisett LM, Nyman J, Francia N, Abraham NS, Adjiman CS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Bhardwaj RM, Bier I, Bis JA, Boese AD, Bowskill DH, Bramley J, Brandenburg JG, Braun DE, Butler PWV, Cadden J, Carino S, Chan EJ, Chang C, Cheng B, Clarke SM, Coles SJ, Cooper RI, Couch R, Cuadrado R, Darden T, Day GM, Dietrich H, Ding Y, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Glover J, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hofmann DWM, Hoja J, Hone J, Hong R, Hutchison G, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Khakimov D, Konstantinopoulos S, Kuleshova LN, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Liu Z-P, Lubach JW, Marom N, Maryewski AA, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mohamed S, Abardeh ZM, Muddana HS, Nakayama N, Nayal KS, Neumann MA, Nikhar R, Obata S, O'Connor D, Oganov AR, Okuwaki K, Otero-De-la-Roza A, Pantelides CC, Parkin S, Pickard CJ, Pilia L, Pivina T, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutzel-Edens SM, Rogal J, Ross MJ, Rumson AF, Sadiq G, Saeed ZM, Salimi A, Salvalaglio M, de Almada LS, Sasikumar K, Sekharan S, Shang C, Shankland K, Shinohara K, Shi B, Shi X, Skillman AG, Song H, Strasser N, van de Streek J, Sugden IJ, Sun G, Szalewicz K, Tan BI, Tan L, Tarczynski F, Taylor CR, Tkatchenko A, Tom R, Tuckerman ME, Utsumi Y, Vogt-Maranto L, Weatherston J, Wilkinson LJ, Willacy RD, Wojtas L, Woollam GR, Yang Z, Yonemochi E, Yue X, Zeng Q, Zhang Y, Zhou T, Zhou Y, Zubatyuk R, Cole JC
Publication type: Article
Publication status: Published
Journal: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Year: 2024
Volume: 80
Pages: 517-547
Print publication date: 01/12/2024
Acceptance date: 30/07/2024
Date deposited: 10/04/2025
ISSN (print): 2052-5192
ISSN (electronic): 2052-5206
Publisher: International Union of Crystallography
URL: https://doi.org/10.1107/S2052520624007492
DOI: 10.1107/S2052520624007492
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