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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 has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol- 1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.
Author(s): Hunnisett LM, Francia N, Nyman J, Abraham NS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Beran GJO, Bhardwaj RM, Bianco R, Bis JA, Boese AD, Bramley J, Braun DE, Butler PWV, Cadden J, Carino S, Cervinka C, Chan EJ, Chang C, Clarke SM, Coles SJ, Cook CJ, Cooper RI, Darden T, Day GM, Deng W, Dietrich H, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Galanakis N, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hoja J, Hone J, Hong R, Husak M, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jovan Jose KV, Kabova EA, Keates A, Kelly PF, Klimes J, Kostkova V, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Loncaric I, Lubach JW, Ludik J, Marom N, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mladineo B, 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, Parkin S, Parunov A, 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, Sasikumar K, Sekharan S, Shankland K, Shi B, Shi X, Shinohara K, Skillman AG, Song H, Strasser N, van de Streek J, Sugden IJ, Sun G, Szalewicz K, Tan L, Tang K, Tarczynski F, Taylor CR, Tkatchenko A, Tom R, Tous P, Tuckerman ME, Unzueta PA, Utsumi Y, Vogt-Maranto L, Weatherston J, Wilkinson LJ, Willacy RD, Wojtas L, Woollam GR, Yang Y, Yang Z, Yonemochi E, Yue X, Zeng Q, 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
Issue: Pt 6
Pages: 548-574
Print publication date: 01/12/2024
Online publication date: 17/10/2024
Acceptance date: 03/09/2024
Date deposited: 15/04/2025
ISSN (print): 2052-5192
ISSN (electronic): 2052-5206
Publisher: International Union of Crystallography
URL: https://doi.org/10.1107/S2052520624008679
DOI: 10.1107/S2052520624008679
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