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

Hunnisett, L. M., Francia, N., Nyman, J., Abraham, N. S., Aitipamula, S., Alkhidir, T., Almehairbi, M., Anelli, A., Anstine, D. M., Anthony, J. E., Arnold, J. E., Bahrami, F., Bellucci, M. A., Beran, G. J. O., Bhardwaj, R. M., Bianco, R., Bis, J. A., Boese, A. D., Bramley, J., Braun, D. E., Butler, P. W. V., Cadden, J., Carino, S., Červinka, C., Chan, E. J., Chang, C., Clarke, S. M., Coles, S. J., Cook, C. J., Cooper, R. I., Darden, T., Day, G. M., Deng, W., Dietrich, H., DiPasquale, A., Dhokale, B., van Eijck, B. P., Elsegood, M. R. J., Firaha, D., Fu, W., Fukuzawa, K., Galanakis, N., Goto, H., Greenwell, C., Guo, R., Harter, J., Helfferich, J., Hoja, J., Hone, J., Hong, R., Hušák, M., Ikabata, Y., Isayev, O., Ishaque, O., Jain, V., Jin, Y., Jing, A., Johnson, E. R., Jones, I. ORCID: https://orcid.org/0000-0002-7738-2516, Jose, K. V. J., Kabova, E., Keates, A., Kelly, P. F., Klimeš, J., Kostková, V., Li, H., Lin, X., List, A., Liu, C., Liu, Y. M., Liu, Z., Lončarić, I., Lubach, J. W., Ludík, J., Maryewski, A. A., Marom, N., Matsui, H., Mattei, A., Mayo, R. A., Melkumov, J. W., Mladineo, B., Mohamed, S., Momenzadeh Abardeh, Z., Muddana, H. S., Nakayama, N., Nayal, K. S., Neumann, M. A., Nikhar, R., Obata, S., O'Connor, D., Oganov, A. R., Okuwaki, K., Otero-de-la-Roza, A., Parkin, S., Parunov, A., Podeszwa, R., Price, A. J. A., Price, L. S., Price, S. L., Probert, M. R., Pulido, A., Ramteke, G. R., Rehman, A. U., Reutzel-Edens, S. M., Rogal, J., Ross, M. J., Rumson, A. F., Sadiq, G., Saeed, Z. M., Salimi, A., Sasikumar, K., Sekharan, S., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Shi, B., Shi, X., Shinohara, K., Skillman, A. G., Song, H., Strasser, N., van de Streek, J., Sugden, I. J., Sun, G., Szalewicz, K., Tan, L., Tang, K., Tarczynski, F., Taylor, C. R., Tkatchenko, A., Touš, P., Tuckerman, M. E., Unzueta, P. A., Utsumi, Y., Vogt-Maranto, L., Weatherston, J., Wilkinson, L. J., Willacy, R. D., Wojtas, L., Woollam, G. R., Yang, Y., Yang, Z., Yonemochi, E., Yue, X., Zeng, Q., Zhou, T., Zhou, Y., Zubatyuk, R. and Cole, J. C. (2024) The seventh blind test of crystal structure prediction: structure ranking methods. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 80 (6). ISSN 2052-5192 doi: 10.1107/S2052520624008679

Abstract/Summary

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.

Item Type	Article
URI	https://reading-pure-test.eprints-hosting.org/id/eprint/119231
Identification Number/DOI	10.1107/S2052520624008679
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy Central Services Life Sciences > School of Biological Sciences > Biomedical Sciences Henley Business School > Digitalisation, Marketing and Entrepreneurship
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