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2. Report on the sixth blind test of organic crystal-structure prediction methods

Author

Reilly, Anthony M., Cooper, Richard I., Adjiman, Claire S., Bhattacharya, Saswate, Boese, A. Daniel, Brandenburg, Jan Gerit, Bygrave, Peter J., Bylsma, Rita, Campbell, Josh E., Car, Roberto, Case, David H., Chadha, Renu, Cole, Jason C., Cosburn, Katherine, Cuppen, Herma M., Curtis, Farren, Day, Graeme M., DiStasio Jr, Robert A., Dzyabchenko, Alexander, van Eijck, Bouke P., Elking, Dennis M., can den Ende, Joost A., Facelli, Julio C., Ferraro, Marta B., Fusti-Molnar, Laszlo, Gatsiou, Chritina-Anna, Gee, Thomas S., de Gelder, Rene, Ghiringhelli, Luca M., Goto, Hitoshi, Grimme, Stefan, Guo, Rui, Hofmann, Detlef W.M., Hoja, Johannes, Hylton, Rebecca K., Iuzzolino, Luca, Jankiewicz, Wojciech, de Jong, Daniel T., Kendrick, John, de Klerk, Niek J.J., Ko, Hsin-Yu, Kuleshova, Liudmila N., Li, Xiayue, Lohani, Sanjaya, Leusen, Frank J.J., Lund, Albert M., Lv, Jian, Ma, Yanming, Marom, Noa, Masunov, Artem E., McCabe, Patrick, McMahon, David P., Meekes, Hugo, Metz, Michael P., Misquitta, Alston J., Mohamed, Sharmarke, Monserrat, Bartomeu, Needs, Richard J., Neumann, Marcus A., Nyman, Jonas, Obata, Shigeaki, Oberhofer, Harald, Oganov, Artem R., Orendt, Anita M., Pagola, Gabriel I., Pantelides, Constantinos C., Pickard, Chris J., Podeszwa, Rafal, Price, Louise S., Price, Sarah L., Pulido, Angeles, Read, Murray G., Reuter, Karsten, Schneider, Elia, Schober, Christoph, Shields, Gregory P., Singh, Pawanpreet, Sugden, Isaac J., Szaleqicz, Krzysztof, Taylor, Christopher R., Tkatchenko, Alexandre, Tuckerman, Mark E., Vacarro, Francesca, Vasileiadis, Manolis, Vazquez-Mayagoitia, Alvaro, Vogt, Leslie, Wang, Yanchao, Watson, Rona E., de Wijs, Gilles A., Yang, Jack, Zhu, Qiang, and Groom, Colin R.

Abstract

The sixth blind test of organic crystal-structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal, and a bulky flexible molecule. This blind test has seen substantial growth in the number of submissions, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and "best practices" for performing CSP calculations. All of the targets, apart from a single potentially disordered Z` = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms.

Published
2016

3. Report on the sixth blind test of organic crystal structure prediction methods

Author

Reilly, Anthony M., primary, Cooper, Richard I., additional, Adjiman, Claire S., additional, Bhattacharya, Saswata, additional, Boese, A. Daniel, additional, Brandenburg, Jan Gerit, additional, Bygrave, Peter J., additional, Bylsma, Rita, additional, Campbell, Josh E., additional, Car, Roberto, additional, Case, David H., additional, Chadha, Renu, additional, Cole, Jason C., additional, Cosburn, Katherine, additional, Cuppen, Herma M., additional, Curtis, Farren, additional, Day, Graeme M., additional, DiStasio Jr, Robert A., additional, Dzyabchenko, Alexander, additional, van Eijck, Bouke P., additional, Elking, Dennis M., additional, van den Ende, Joost A., additional, Facelli, Julio C., additional, Ferraro, Marta B., additional, Fusti-Molnar, Laszlo, additional, Gatsiou, Christina-Anna, additional, Gee, Thomas S., additional, de Gelder, René, additional, Ghiringhelli, Luca M., additional, Goto, Hitoshi, additional, Grimme, Stefan, additional, Guo, Rui, additional, Hofmann, Detlef W. M., additional, Hoja, Johannes, additional, Hylton, Rebecca K., additional, Iuzzolino, Luca, additional, Jankiewicz, Wojciech, additional, de Jong, Daniël T., additional, Kendrick, John, additional, de Klerk, Niek J. J., additional, Ko, Hsin-Yu, additional, Kuleshova, Liudmila N., additional, Li, Xiayue, additional, Lohani, Sanjaya, additional, Leusen, Frank J. J., additional, Lund, Albert M., additional, Lv, Jian, additional, Ma, Yanming, additional, Marom, Noa, additional, Masunov, Artëm E., additional, McCabe, Patrick, additional, McMahon, David P., additional, Meekes, Hugo, additional, Metz, Michael P., additional, Misquitta, Alston J., additional, Mohamed, Sharmarke, additional, Monserrat, Bartomeu, additional, Needs, Richard J., additional, Neumann, Marcus A., additional, Nyman, Jonas, additional, Obata, Shigeaki, additional, Oberhofer, Harald, additional, Oganov, Artem R., additional, Orendt, Anita M., additional, Pagola, Gabriel I., additional, Pantelides, Constantinos C., additional, Pickard, Chris J., additional, Podeszwa, Rafal, additional, Price, Louise S., additional, Price, Sarah L., additional, Pulido, Angeles, additional, Read, Murray G., additional, Reuter, Karsten, additional, Schneider, Elia, additional, Schober, Christoph, additional, Shields, Gregory P., additional, Singh, Pawanpreet, additional, Sugden, Isaac J., additional, Szalewicz, Krzysztof, additional, Taylor, Christopher R., additional, Tkatchenko, Alexandre, additional, Tuckerman, Mark E., additional, Vacarro, Francesca, additional, Vasileiadis, Manolis, additional, Vazquez-Mayagoitia, Alvaro, additional, Vogt, Leslie, additional, Wang, Yanchao, additional, Watson, Rona E., additional, de Wijs, Gilles A., additional, Yang, Jack, additional, Zhu, Qiang, additional, and Groom, Colin R., additional

Published
2016
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5. Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

Author

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

Published
2011
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7. Preface.

Author

Hofmann, Detlef W. M. and Kuleshova, Liudmila N.

Abstract

A preface to the electronic book "Structure and Bonding" is presented.

Published
2009

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

Author

Hunnisett LM, Nyman J, Francia N, Abraham NS, Adjiman CS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Bhardwaj RM, Bier I, Bis JA, Boese AD, Bowskill DH, Bramley J, Brandenburg JG, Braun DE, Butler PWV, Cadden J, Carino S, Chan EJ, Chang C, Cheng B, Clarke SM, Coles SJ, Cooper RI, Couch R, Cuadrado R, Darden T, Day GM, Dietrich H, Ding Y, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Glover J, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hofmann DWM, Hoja J, Hone J, Hong R, Hutchison G, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Khakimov D, Konstantinopoulos S, Kuleshova LN, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Liu ZP, Lubach JW, Marom N, Maryewski AA, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mohamed S, Momenzadeh Abardeh Z, Muddana HS, Nakayama N, Nayal KS, Neumann MA, Nikhar R, Obata S, O'Connor D, Oganov AR, Okuwaki K, Otero-de-la-Roza A, Pantelides CC, Parkin S, Pickard CJ, Pilia L, Pivina T, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutzel-Edens SM, Rogal J, Ross MJ, Rumson AF, Sadiq G, Saeed ZM, Salimi A, Salvalaglio M, Sanders de Almada L, Sasikumar K, Sekharan S, Shang C, Shankland K, Shinohara K, Shi B, Shi X, Skillman AG, Song H, Strasser N, van de Streek J, Sugden IJ, Sun G, Szalewicz K, Tan BI, Tan L, Tarczynski F, Taylor CR, Tkatchenko A, Tom R, Tuckerman ME, Utsumi Y, Vogt-Maranto L, Weatherston J, Wilkinson LJ, Willacy RD, Wojtas L, Woollam GR, Yang Z, Yonemochi E, Yue X, Zeng Q, Zhang Y, Zhou T, Zhou Y, Zubatyuk R, and Cole JC

Abstract

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures., (open access.)

Published
2024
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