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.; 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.; 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.; Cole, J.C.

doi:10.1107/S2052520624008679

Figure 4
Lattice and free energy difference of the experimental structures with respect to the most stable polymorph of molecule XXXI (top), XXXII (middle) and XXXIII (bottom). 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 structures within the CSP set. If a subset of less than 100 structures was used in the energy calculation, the filled circle is used instead of an open circle. As the initial set of structures of compounds XXXII and XXXIII includes 500 structures, the experimental one can lie outside of the 1st–100th range. Groups are organized as in Table 2

, with the methodology class shown at the top of each plot. Groups that did not participate in the ranking of these 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. For molecule XXXI, Group 7 used a ranking method not based on thermodynamics but on topological probabilities (highlighted in red). In this case the higher the score, the more probable it is to observe a structure.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S2052520624008679

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