The University of Southampton
University of Southampton Institutional Repository

A third blind test of crystal structure prediction

A third blind test of crystal structure prediction
A third blind test of crystal structure prediction
Following the interest generated by two previous blind tests of crystal structure prediction (CSP1999 and CSP2001), a third such collaborative project (CSP2004) was hosted by the Cambridge Crystallographic Data Centre. A range of methodologies used in searching for and ranking the likelihood of predicted crystal structures is represented amongst the 18 participating research groups, although most are based on the global minimization of the lattice energy. Initially the participants were given molecular diagrams of three molecules and asked to submit three predictions for the most likely crystal structure of each. Unlike earlier blind tests, no restriction was placed on the possible space group of the target crystal structures. Furthermore, Z' = 2 structures were allowed. Part-way through the test, a partial structure report was discovered for one of the molecules, which could no longer be considered a blind test. Hence, a second molecule from the same category (small, rigid with common atom types) was offered to the participants as a replacement. Success rates within the three submitted predictions were lower than in the previous tests - there was only one successful prediction for any of the three 'blind' molecules. For the 'simplest' rigid molecule, this lack of success is partly due to the observed structure crystallizing with two molecules in the asymmetric unit. As in the 2001 blind test, there was no success in predicting the structure of the flexible molecule. The results highlight the necessity for better energy models, capable of simultaneously describing conformational and packing energies with high accuracy. There is also a need for improvements in search procedures for crystals with more than one independent molecule, as well as for molecules with conformational flexibility. These are necessary requirements for the prediction of possible thermodynamically favoured polymorphs. Which of these are actually realised is also influenced by as yet insufficiently understood processes of nucleation and crystal growth.
modified genetic algorithim, intermolecular interaction energies, direct numerical-integration, organic-molecules, quantitative-evaluation, potential parameters, global optimization, electron-densities, realistic model, force-field
0108-7681
511-527
Day, G.M.
e3be79ba-ad12-4461-b735-74d5c4355636
Motherwell, W.D.S.
0721bf42-563f-4292-a54d-fe3a282ae6d4
Ammon, H.L.
d4d2bb21-7a2d-4a4d-87d2-4c1048f33eea
Boerrigter, S.X.M.
9ab04e7e-aee8-4f0c-b79a-f55d4c065584
Della Valle, R.G.
02924e4f-d730-4b3d-a7a2-a89118c8be18
Venuti, E.
ebe9a262-d72d-4229-b229-de26eb82d34d
Dzyabchenko, A.
9484a836-cfa9-4799-ab09-68298ce2b09a
Dunitz, J.D.
af69c095-ec1a-4995-ba98-6be8bb668b59
Schweizer, B.
31a819b1-3112-4935-9f1a-b680592c5a17
van Eijck, B.P.
09cc4a42-9df4-4832-a2ec-2d274981b2c5
Erk, P.
ce5329ad-055b-4a49-9689-0471d8a50005
Facelli, J.C.
84ce33ee-51c0-4203-b80d-3bf0c5a49562
Bazterra, V.E.
05356a0b-2628-4b44-b42b-ec14c65b556d
Ferraro, M.B.
e16669bb-8dd5-4e4b-9531-6802fc2ae1da
Hofmann, D.W.M.
ccf5754c-8d84-4bc8-b128-f534b824709e
Leusen, F.J.J.
55794fbb-ad3a-4375-a7d6-59aace632f07
Liang, C.
4f2d16a3-6b95-44b0-ae15-bc2990c09c75
Pantelides, C.C.
229ba9f5-777b-4546-8407-31cc46116b8a
Karamertzanis, P.G.
894111c3-21da-48fd-9b43-c0ef2bec9f76
Price, S.L.
b48d525c-9775-431d-a062-0862b58e6c6b
Lewis, T.C.
0b31f2ab-ca8f-4bd5-a9d7-1ed7baf75bfc
Nowell, H.
da650e54-28fc-497e-8bd8-b5b2259d105a
Torrisi, A.
d4908bbb-ee7f-4cd7-a76c-c625956c1eef
Scheraga, H.A.
6a0ec162-b6fc-4c44-83d5-c217d8df8bff
Arnautova, Y.A.
97fe27a3-ad2c-4b75-be7d-831611fb6a27
Schmidt, M.U.
9d4e8bf0-6f26-496f-8f84-c9b47d4a2931
Verwer, P.
d87417b2-6fb6-440a-878f-50d76115b708
Day, G.M.
e3be79ba-ad12-4461-b735-74d5c4355636
Motherwell, W.D.S.
0721bf42-563f-4292-a54d-fe3a282ae6d4
Ammon, H.L.
d4d2bb21-7a2d-4a4d-87d2-4c1048f33eea
Boerrigter, S.X.M.
9ab04e7e-aee8-4f0c-b79a-f55d4c065584
Della Valle, R.G.
02924e4f-d730-4b3d-a7a2-a89118c8be18
Venuti, E.
ebe9a262-d72d-4229-b229-de26eb82d34d
Dzyabchenko, A.
9484a836-cfa9-4799-ab09-68298ce2b09a
Dunitz, J.D.
af69c095-ec1a-4995-ba98-6be8bb668b59
Schweizer, B.
31a819b1-3112-4935-9f1a-b680592c5a17
van Eijck, B.P.
09cc4a42-9df4-4832-a2ec-2d274981b2c5
Erk, P.
ce5329ad-055b-4a49-9689-0471d8a50005
Facelli, J.C.
84ce33ee-51c0-4203-b80d-3bf0c5a49562
Bazterra, V.E.
05356a0b-2628-4b44-b42b-ec14c65b556d
Ferraro, M.B.
e16669bb-8dd5-4e4b-9531-6802fc2ae1da
Hofmann, D.W.M.
ccf5754c-8d84-4bc8-b128-f534b824709e
Leusen, F.J.J.
55794fbb-ad3a-4375-a7d6-59aace632f07
Liang, C.
4f2d16a3-6b95-44b0-ae15-bc2990c09c75
Pantelides, C.C.
229ba9f5-777b-4546-8407-31cc46116b8a
Karamertzanis, P.G.
894111c3-21da-48fd-9b43-c0ef2bec9f76
Price, S.L.
b48d525c-9775-431d-a062-0862b58e6c6b
Lewis, T.C.
0b31f2ab-ca8f-4bd5-a9d7-1ed7baf75bfc
Nowell, H.
da650e54-28fc-497e-8bd8-b5b2259d105a
Torrisi, A.
d4908bbb-ee7f-4cd7-a76c-c625956c1eef
Scheraga, H.A.
6a0ec162-b6fc-4c44-83d5-c217d8df8bff
Arnautova, Y.A.
97fe27a3-ad2c-4b75-be7d-831611fb6a27
Schmidt, M.U.
9d4e8bf0-6f26-496f-8f84-c9b47d4a2931
Verwer, P.
d87417b2-6fb6-440a-878f-50d76115b708

Day, G.M., Motherwell, W.D.S., Ammon, H.L., Boerrigter, S.X.M., Della Valle, R.G., Venuti, E., Dzyabchenko, A., Dunitz, J.D., Schweizer, B., van Eijck, B.P., Erk, P., Facelli, J.C., Bazterra, V.E., Ferraro, M.B., Hofmann, D.W.M., Leusen, F.J.J., Liang, C., Pantelides, C.C., Karamertzanis, P.G., Price, S.L., Lewis, T.C., Nowell, H., Torrisi, A., Scheraga, H.A., Arnautova, Y.A., Schmidt, M.U. and Verwer, P. (2005) A third blind test of crystal structure prediction. Acta Crystallographica Section B - Structural Science, 61 (5), 511-527. (doi:10.1107/S0108768105016563). (PMID:16186652)

Record type: Article

Abstract

Following the interest generated by two previous blind tests of crystal structure prediction (CSP1999 and CSP2001), a third such collaborative project (CSP2004) was hosted by the Cambridge Crystallographic Data Centre. A range of methodologies used in searching for and ranking the likelihood of predicted crystal structures is represented amongst the 18 participating research groups, although most are based on the global minimization of the lattice energy. Initially the participants were given molecular diagrams of three molecules and asked to submit three predictions for the most likely crystal structure of each. Unlike earlier blind tests, no restriction was placed on the possible space group of the target crystal structures. Furthermore, Z' = 2 structures were allowed. Part-way through the test, a partial structure report was discovered for one of the molecules, which could no longer be considered a blind test. Hence, a second molecule from the same category (small, rigid with common atom types) was offered to the participants as a replacement. Success rates within the three submitted predictions were lower than in the previous tests - there was only one successful prediction for any of the three 'blind' molecules. For the 'simplest' rigid molecule, this lack of success is partly due to the observed structure crystallizing with two molecules in the asymmetric unit. As in the 2001 blind test, there was no success in predicting the structure of the flexible molecule. The results highlight the necessity for better energy models, capable of simultaneously describing conformational and packing energies with high accuracy. There is also a need for improvements in search procedures for crystals with more than one independent molecule, as well as for molecules with conformational flexibility. These are necessary requirements for the prediction of possible thermodynamically favoured polymorphs. Which of these are actually realised is also influenced by as yet insufficiently understood processes of nucleation and crystal growth.

Full text not available from this repository.

More information

Published date: 2005
Keywords: modified genetic algorithim, intermolecular interaction energies, direct numerical-integration, organic-molecules, quantitative-evaluation, potential parameters, global optimization, electron-densities, realistic model, force-field
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343455
URI: https://eprints.soton.ac.uk/id/eprint/343455
ISSN: 0108-7681
PURE UUID: eeacfa0b-fccb-42a8-ac0e-f9c177ab236e
ORCID for G.M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 05 Feb 2013 16:16
Last modified: 06 Jun 2018 12:28

Export record

Altmetrics

Contributors

Author: G.M. Day ORCID iD
Author: W.D.S. Motherwell
Author: H.L. Ammon
Author: S.X.M. Boerrigter
Author: R.G. Della Valle
Author: E. Venuti
Author: A. Dzyabchenko
Author: J.D. Dunitz
Author: B. Schweizer
Author: B.P. van Eijck
Author: P. Erk
Author: J.C. Facelli
Author: V.E. Bazterra
Author: M.B. Ferraro
Author: D.W.M. Hofmann
Author: F.J.J. Leusen
Author: C. Liang
Author: C.C. Pantelides
Author: P.G. Karamertzanis
Author: S.L. Price
Author: T.C. Lewis
Author: H. Nowell
Author: A. Torrisi
Author: H.A. Scheraga
Author: Y.A. Arnautova
Author: M.U. Schmidt
Author: P. Verwer

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of https://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×