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.; Jose, K.V.J.; Kabova, E.A.; 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.; 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.; 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.; Tom, R.; 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.; Cole, J.C.

doi:10.1107/S2052520624008679

Figure 2
(Top) Lattice and free energy difference between structure 28 of molecule XXVII and structures 38, 61 and 59 which share the same core packing of the experimental form. The global minimum (black filled circle) of each group has been included to show if other packings were found to be more stable within an energy model. (Bottom) Lattice and free energy difference with respect to Form A of molecule XXVIII. The energy range between the global minimum (black filled circle) and the 100th ranked structure (open circle) is shown to highlight the position of the experimental structure within the CSP set. If a subset of less than 100 structures was used in the energy calculation, filled circle is used instead of an open circle. As the initial set of structures includes 500 structures, the experimental one can lie outside of the 1st–100th range. In both plots, groups are organized as in Table 2

, with the methodology class shown at the top. Groups that did not participate in the ranking of these two compounds are shown with a grey cross, while those that did not reproduce the geometry of the most stable polymorph are displayed with a red cross. If any of the structures' energies lie outside of the energy range considered, this is shown with an arrow.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S2052520624008679

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