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

Hunnisett, L.M.; Nyman, J.; Francia, N.; Abraham, N.S.; Adjiman, C.S.; Aitipamula, S.; Alkhidir, T.; Almehairbi, M.; Anelli, A.; Anstine, D.M.; Anthony, J.E.; Arnold, J.E.; Bahrami, F.; Bellucci, M.A.; Bhardwaj, R.M.; Bier, I.; Bis, J.A.; Boese, A.D.; Bowskill, D.H.; Bramley, J.; Brandenburg, J.G.; Braun, D.E.; Butler, P.W.V.; Cadden, J.; Carino, S.; Chan, E.J.; Chang, C.; Cheng, B.; Clarke, S.M.; Coles, S.J.; Cooper, R.I.; Couch, R.; Cuadrado, R.; Darden, T.; Day, G.M.; Dietrich, H.; Ding, Y.; DiPasquale, A.; Dhokale, B.; van Eijck, B.P.; Elsegood, M.R.J.; Firaha, D.; Fu, W.; Fukuzawa, K.; Glover, J.; Goto, H.; Greenwell, C.; Guo, R.; Harter, J.; Helfferich, J.; Hofmann, D.W.M.; Hoja, J.; Hone, J.; Hong, R.; Hutchison, G.; 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.; Khakimov, D.; Konstantinopoulos, S.; Kuleshova, L.N.; Li, H.; Lin, X.; List, A.; Liu, C.; Liu, Y.M.; Liu, Z.; Liu, Z.-P.; Lubach, J.W.; Marom, N.; Maryewski, A.A.; Matsui, H.; Mattei, A.; Mayo, R.A.; Melkumov, J.W.; 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.; Pantelides, C.C.; Parkin, S.; Pickard, C.J.; Pilia, L.; Pivina, T.; 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.; Salvalaglio, M.; Sanders de Almada, L.; Sasikumar, K.; Sekharan, S.; Shang, C.; Shankland, K.; Shinohara, K.; Shi, B.; Shi, X.; Skillman, A.G.; Song, H.; Strasser, N.; van de Streek, J.; Sugden, I.J.; Sun, G.; Szalewicz, K.; Tan, B.I.; Tan, L.; Tarczynski, F.; Taylor, C.R.; Tkatchenko, A.; Tom, R.; Tuckerman, M.E.; Utsumi, Y.; Vogt-Maranto, L.; Weatherston, J.; Wilkinson, L.J.; Willacy, R.D.; Wojtas, L.; Woollam, G.R.; Yang, Z.; Yonemochi, E.; Yue, X.; Zeng, Q.; Zhang, Y.; Zhou, T.; Zhou, Y.; Zubatyuk, R.; Cole, J.C.

doi:10.1107/S2052520624007492

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 10
Crystal structure set similarity heat maps for molecules XXVII and XXIX showing the percentage of structures from the group on the horizontal axis that match a structure from the group on the vertical axis. Top plots show the 100 versus 100 comparisons, while those at the bottom the 100 versus all ones. Some groups have to a large extent predicted the same crystal structures. The comparisons are not symmetric because multiple structures in one set can match a single structure from another one; this is possibly due to stricter clustering criteria.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S2052520624007492

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