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

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

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| Pages 517-547

https://doi.org/10.1107/S2052520624007492

Open

access

Follow Acta Cryst. B

Search IUCr Journals		doi		Advanced search
Author		volume	page