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 7
On top is the artificial target PXRD pattern given to participants, shown here without background profile. Second from the top is a pattern simulated from the experimental single-crystal X-ray diffraction (SCXRD) structure of Form A (P2₁/c). The blue pattern, third from top, corresponds to the closest matching predicted structure after its lattice parameters have been adjusted with VC-PWDF. The red pattern, fourth from top, was simulated from the same crystal structure as found by CSP by Group 20. The bottom two patterns correspond to a polytype structure in space group Pc found by Group 10, as found by CSP (green), and after optimizing the PXRD similarity (orange). Note the subtle differences in Bragg peak positions and extinctions between the Pc and P2₁/c structures. Inserted below is a PXRD intensity difference plot of the lattice-adjusted CSP structures relative to the SCXRD structure of Form A. The y axis has been scaled by a factor of 5 to aid the eye.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024| Pages 517-547

https://doi.org/10.1107/S2052520624007492

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