Towards crystal structure prediction of complex organic compounds - A report on the fifth blind test

David A. Bardwell, Claire S. Adjiman, Yelena A. Arnautova, Ekaterina Bartashevich, Stephan X.M. Boerrigter, Doris E. Braun, Aurora J. Cruz-Cabeza, Graeme M. Day, Raffaele G. Della Valle, Gautam R. Desiraju, Bouke P. Van Eijck, Julio C. Facelli, Marta B. Ferraro, Damian Grillo, Matthew Habgood, Detlef W.M. Hofmann, Fridolin Hofmann, K. V.Jovan Jose, Panagiotis G. Karamertzanis, Andrei V. KazantsevJohn Kendrick, Liudmila N. Kuleshova, Frank J.J. Leusen, Andrey V. Maleev, Alston J. Misquitta, Sharmarke Mohamed, Richard J. Needs, Marcus A. Neumann, Denis Nikylov, Anita M. Orendt, Rumpa Pal, Constantinos C. Pantelides, Chris J. Pickard, Louise S. Price, Sarah L. Price, Harold A. Scheraga, Jacco Van De Streek, Tejender S. Thakur, Siddharth Tiwari, Elisabetta Venuti, Ilia K. Zhitkov

Research output: Contribution to journalArticlepeer-review

348 Scopus citations

Abstract

Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational methods to predict the crystal structures of the six organic molecules chosen as targets for this blind test. The first four targets, two rigid molecules, one semi-flexible molecule and a 1:1 salt, matched the criteria for the targets from CSP2007, while the last two targets belonged to two new challenging categories - a larger, much more flexible molecule and a hydrate with more than one polymorph. Each group submitted three predictions for each target it attempted. There was at least one successful prediction for each target, and two groups were able to successfully predict the structure of the large flexible molecule as their first place submission. The results show that while not as many groups successfully predicted the structures of the three smallest molecules as in CSP2007, there is now evidence that methodologies such as dispersion-corrected density functional theory (DFT-D) are able to reliably do so. The results also highlight the many challenges posed by more complex systems and show that there are still issues to be overcome.

Original languageBritish English
Pages (from-to)535-551
Number of pages17
JournalActa Crystallographica Section B: Structural Science
Volume67
Issue number6
DOIs
StatePublished - Dec 2011

Keywords

  • blind test
  • crystal structure prediction
  • polymorph
  • prediction

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