Crystal structure prediction

The ability to predict crystal structures from first principles has been one of the great challenges for computational chemistry. Development of methods for crystal structure prediction (CSP) is a central focus of work in our research group. The goal of reliable and affordable CSP involves a number of big challenges:

  • Lattice energy surfaces are complex, high-dimensional, and are defined by a range of types and strengths of interactions. Experimentally realisable crystal structures correspond to local minima on this energy surface, so it is important for CSP methods to reliably locate all local minima on the lattice energy surface within the energetically accessible energy range from the global minimum (lowest energy possible crystal structure). This is not simply a global optimisation problem because this accessible energy range can be very wide, including hundreds or more structures.
  • The second challenge is to accurately predict the thermodynamic stability of the predicted crystal structures. For many organic molecules, putative crystal structures are separated by fractions of a kJ/mol, which is challenging for any existing computational method. The requirement to assess large numbers of predicted structures means that we need methods that are computationally efficient and available for the intended users of CSP. To meet these challenges, we combine the use of accurate atomistic force fields, quantum mechanics and machine learning.

Catherine M. Aitchison, Christopher M. Kane, David P. McMahon, Peter R. Spackman, Angeles Pulido, Xiaoyan Wang, Liam Wilbraham, Linjiang Chen, Rob Clowes, Martijn A. Zwijnenburg, Reiner Sebastian Sprick, Marc A. Little, Graeme M. Day and Andrew I. Cooper

Journal of Materials Chemistry A, published online (2020)

Rebecca L. Greenaway, Valentine Santolini, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael E. Briggs, Graeme M. Day, Andrew I. Cooper and Kim E. Jelfs

Angewandte Chemie International Edition, accepted for publication, published online (2019)

Peng Cui, David P. McMahon, Peter Spackman, Ben M. Alston, Marc A. Little, Graeme M. Day and Andrew I. Cooper

Chemical Science, accepted for publication (2019)

Eric C. Dybeck, David P Mcmahon, Graeme M. Day and Michael R. Shirts

Crystal Growth & Design, published online (2019)

David McDonagh, Chris-Kriton Skylaris and Graeme M. Day

Journal of Chemical Theory and Computation, 15, 2743-2758 (2019)

Matthew Addicoat, Claire S. Adjiman, Mihails Arhangelskis, Gregory J. O. Beran, David Bowskill, Jan Gerit Brandenburg, Doris E. Braun, Virginia Burger, Jason Cole, Aurora J. Cruz-Cabeza, Graeme M. Day, Volker L. Deringer, Rui Guo, Alan Hare, Julian Helfferich, Johannes Hoja, Luca Iuzzolino, Samuel Jobbins, Noa Marom, David McKay, John B. O. Mitchell, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Pablo Piaggi, Sarah L. Price, Susan Reutzel-Edens, Ivo Rietveld, Michael Ruggiero, Matthew R. Ryder, German Sastre, J. Christian Schön, Christopher Taylor, Alexandre Tkatchenko, Seiji Tsuzuki, Joost van den Ende, Scott M. Woodley, Grahame Woollam and Qiang Zhu

Faraday Discussions, 211, p.325-381 (2018)

Claire S. Adjiman, Jan Gerit Brandenburg, Doris E. Braun, Jason Cole, Christopher Collins, Andrew I. Cooper, Aurora J. Cruz-Cabeza, Graeme M. Day, Marta Dudek, Alan Hare, Luca Iuzzolino, David McKay, John B. O. Mitchell, Sharmarke Mohamed, Sridhar Neelamraju, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Sarah L. Price, Angeles Pulido, Susan Reutzel-Edens, Ivo Rietveld, Michael T. Ruggiero, J. Christian Schön, Seiji Tsuzuki, Joost van den Ende, Grahame Woollam and Qiang Zhu

Faraday Discussions, 211, p.493-539 (2018)

Virginia Burger, Frederik Claeyssens, Daniel W. Davies, Graeme M. Day, Matthew S. Dyer, Alan Hare, Yi Li, Caroline Mellot-Draznieks, John B. O. Mitchell, Sharmarke Mohamed, Artem R. Oganov, Sarah L. Price, Michael Ruggiero, Matthew R. Ryder, German Sastre, J. Christian Schön, Peter Spackman, Scott M. Woodley and Qiang Zhu

Faraday Discussions, 211, p.613-642 (2018)

Matthew Addicoat, Claire S. Adjiman, Mihails Arhangelskis, Gregory J. O. Beran, Jan Gerit Brandenburg, Doris E. Braun, Virginia Burger, Asbjoern Burow, Christopher Collins, Andrew Cooper, Graeme M. Day, Volker L. Deringer, Matthew S Dyer, Alan Hare, Kim E. Jelfs, Julian Keupp, Stefanos Konstantinopoulos, Yi Li, Yanming Ma, Noa Marom, David McKay, Caroline Mellot-Draznieks, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Sarah L. Price, Susan Reutzel-Edens, Michael Ruggiero, German Sastre, Rochus Schmid, Julia Schmidt, J. Christian Schön, Peter Spackman, Seiji Tsuzuki, Scott M. Woodley, Shiyue Yang and Qiang Zhu

Faraday Discussions, 211, p.133-180 (2018)

Jack Yang, Sandip De, Josh E. Campbell, Sean Li, Michele Ceriotti, Graeme M. Day

Chemistry of Materials, 30, p.4361-4371 (2018)

David P. McMahon, Andrew Stephenson, Samantha Y. Chong, Marc A. Little, James T. A. Jones, Andrew I. Cooper and Graeme M. Day

Faraday Discussions, 211, p.383-399 (2018)

Felix Musil, Sandip De, Jack Yang, Joshua E. Campbell, Graeme M. Day and Michele Ceriotti

Chemical Science, 9, 1289-1300 (2018)

A. G. Slater, M. A. Little, A. Pulido, S. Y. Chong, D. Holden, L. Chen, C. Morgan, X. Wu, G. Cheng, R. Clowes, M. E. Briggs, T. Hasell, K. E. Jelfs, G. M. Day and A. I. Cooper

Nature Chemistry, 9, 17-25 (2017)

Jonathan A. Foster, Krishna K. Damodaran, Antoine Maurin, Graeme M. Day, Hugh P. G. Thompson, Gary J. Cameron, Jenifer Cuesta Bernal and Jonathan W. Steed

Chemical Science, 8, 78-84 (2017)

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

Acta Crystallographica B, 72, 439-459 (2016)

Qiang Zhu, Alexander G. Shtukenberg, Damien John Carter, Tang-Qing Yu, Jingxiang Yang, Ming Chen, Paolo Raiteri, Artem R. Oganov, Boaz Pokroy, Iryna Polishchuk, Peter J. Bygrave, Graeme M. Day, Andrew L. Rohl, Mark Edward Tuckerman, and Bart Kahr

Journal of the American Chemical Society, 138, 4881-4889 (2016)

Francesca Piana, David H. Case, Susana M. Ramalhete, Giusepe Pilelo, Marco Facciotti, Graeme M. Day, Yaroslav Z. Khimyak, Jesus Angulo, Richard C. D. Brown and Philip Gale

Soft Matter, 12, 4034-4043 (2016)

David H. Case, Josh E. Campbell, Peter J. Bygrave and G. M. Day

Journal of Chemical Theory and Computation, 12, 910-924 (2016)

Kreshnik Hoxha, David H. Case, G. M. Day and Timothy J. Prior

CrystEngComm, 17, 7130-7141 (2015)

E. O. Pyzer-Knapp, H. P. G. Thompson, F. Schiffmann, K. E. Jelfs, S. Y. Chong, M. A. Little, A. I. Cooper and G. M. Day

Chemical Science, 5, 2235-2245 (2014)

D.-K. Bucar, G. M. Day, I. Halasz, G. G. Z. Zhang, J. R. G. Sander, D. G. Reid, L. R. G. MacGillivray, M. J. Duer and W. Jones

Chemical Science, 4, 4417-4425 (2013)

Selected as a HOT article and highlighted in Chemistry World.

M. D. Eddleston, B. Patel, G. M. Day and W. Jones

Crystal Growth & Design, 13, 4599-4606 (2013)

M. D. Eddleston, K. E. Hejczyk, E. G. Bithell, G. M. Day and W. Jones

Chemistry - A European Journal, 19, 7883-7888 (2013)

M. D. Eddleston, K. E. Hejczyk, E. G. Bithell, G. M. Day and W. Jones

Chemistry - A European Journal, 19, 7874-7882 (2013)

Crystal Structure Prediction

D. Yan, A. Delori, G. Lloyd, B. Patel, T. Friscic, G. M. Day, D.-K. Bucar, W. Jones, J. Lu, M. Wei, D. G. Evans, X. Duan

in Supramolecular Chemistry: from Molecules to Nanomaterials, J.W. Steed and P.A. Gale, eds; 2012, John Wiley & Sons Ltd, Chichester, UK, pp 2905-2926.

D. A. Bardwell, C. S. Adjiman, Y. A. Arnautova, E. Bartashevich, S. X. M. Boerrigter, D. E. Braun, A. J. Cruz-Cabeza, G. M. Day, R. G. Della Valle, G. R. Desiraju, B. P. van Eijck, J. C. Facelli, M. B. Ferraro, D. Grillo, M. Habgood, D. W. M. Hofmann, F. Hofmann, K. V. J. Jose, P. G. Karamertzanis, A. V. Kazantsev, J. Kendrick, L. N. Kuleshova, F. J. J. Leusen, A. V. Maleev, A. J. Misquitta, S. Mohamed, R. J. Needs, M. A. Neumann, D. Nikylov, A. M. Orendt, R. Pal, C. C. Pantelides, C. J. Pickard, L. S. Price, S. L. Price, H. A. Scheraga, J. van de Streek, T. S. Thakur, S. Tiwari, E. Venuti and I. K. Zhitkov

Acta Crystallographica B, 67, 535-551 (2011)

J. T. A. Jones, T. Hasell, X. Wu, J. Bacsa, K. E. Jelfs, M. Schmidtmann, S. Y. Chong, D. J. Adams, A. Trewin, F. Schiffman, F. Cora, B. Slater, A. Steiner, G. M. Day and A. I. Cooper

Nature, 474, 367-371 (2011)

A. J. Cruz-Cabeza, G. M. Day and W. Jones

Physical Chemistry Chemical Physics, 13, 12808-12816 (2011)

A. V. Kazantsev, P. G. Karamertzanis, C. S. Adjiman, C. C. Pantelides, S. L. Price, P. T. A. Galek, G. M. Day and A. J. Cruz-Cabeza

International Journal of Pharmaceutics, 418, 168-178 (2011)

Invited contribution to a themed issue on 'A priori Performance Predictions'

G. M. Day

Crystallography Reviews, 17 (1), 3-52 (2011)

M. U. Schmidt, E. F. Paulus, N. Rademacher and <B>G. M. Day

Acta Crystallographica Section B, 66, 515-526 (2010)

D. J. Adams, K. Morris, L. Chen, L. Serpell, J. Basca and G. M. Day

Soft Matter, 6, 4144-4156 (2010)

C. H. Gorbitz, B. Dalhus and G. M. Day

Physical Chemistry Chemical Physics, 12, 8466-8477 (2010)

G. M. Day and T. G. Cooper

CrystEngComm, 12, 2443-2453 (2010)

Invited contribution to an 'Emerging Talent' themed issue

A. J. Cruz-Cabeza, S. Karki, L. Fabian, T. Friscic, G. M. Day and W. Jones

Chemical Communications, 46, 2224-2226 (2010)

Computational crystal structure prediction: towards in silico solid form screening

G. M. Day

in Organic Crystal Engineering - Frontiers in Crystal Engineering, Tiekink, Vittal, Zaworotko, eds; 2010, Wiley.

A. J. Cruz-Cabeza, G. M. Day and W. Jones

Chemistry - A European Journal, 15, 13033-13040 (2009)

G. M. Day, T. G. Cooper, A. J. Cruz-Cabeza, K. E. Hejczyk, H. L. Ammon, S. X. M. Boerrigter, J. S. Tan, R. G. Della Valle, E. Venuti, J. Jose, S. R. Gadre, G. R. Desiraju, T. S. Thakur, B. P. van Eijck, J. C. Facelli, V. E. Bazterra, M. B. Ferraro, D. W. M. Hofmann, M. A. Neumann, F. J. J. Leusen, J. Kendrick, S. L. Price, A. J. Misquitta, P. G. Karamertzanis, G. W. A. Welch, H. A. Scheraga, Y. A. Arnautova, M. U. Schmidt, J. van de Streek, A. K. Wolf and B. Schweizer

Acta Crystallographica B, 65, 107-125 (2009)

Feature Article

T. G. Cooper, K. E. Hejczyk, W. Jones and G. M. Day

The Journal of Chemical Theory and Computation, 4, 1795-1805 (2008)

A. J. Cruz-Cabeza, G. M. Day and W. Jones

Chemistry - A European Journa, 14, 8830-8836 (2008)

K. M. Anderson, G. M. Day, M. J. Paterson, P. Byrne, N. Clarke and J. W. Steed

Angewandte Chemie international edition, 47, p.1058-1062 (2008)

T. G. Cooper, W. Jones, W. D. S. Motherwell and G. M. Day

CrystEngComm, 9, p.595-602 (2007)

A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones

Chemical Communications, p.1600-1602 (2007)

A. J. Cruz Cabeza, E. Pidcock, G. M. Day, W. D. S. Motherwell and W. Jones

CrystEngComm, 9, p.556-560 (2007)

G. M. Day, W. D. S. Motherwell and W. Jones

Physical Chemistry Chemical Physics, 9, p.1693-1704 (2007)

A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones

Crystal Growth & Design, 7 (1), p.100-107 (2007)

A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones

Journal of the American Chemical Society, 128 (45), p.14466-14467 (2006)

G. M. Day, J. van de Streek, A. Bonnet, J. C. Burley, W. Jones and W. D. S. Motherwell

Crystal Growth & Design, 6 (10), p.2301-2307 (2006)

G. M. Day and W. D. S. Motherwell

Crystal Growth & Design, 6 (9), p.1985-1990 (2006)

Hot article

A. J. Cruz-Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones

Crystal Growth & Design, 6 (8), p.1858-1866 (2006)

G. M. Day, A. Trask, W. D. S. Motherwell and W. J. Jones

Chemical Communications, p.54-56 (2006)

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

Acta Crystallographica B, 61, p.511-527 (2005)

I. D. H. Oswald, D. R. Allan, G. M. Day, W. D. S. Motherwell and S. Parsons

Crystal Growth & Design, 5 (3), p.1055-1071 (2005)

G. M. Day, W. D. S. Motherwell and W. Jones

Crystal Growth & Design, 5 (3), p.1023-1033 (2005)

G. M. Day, J. Chisholm, N. Shan, W. D. S. Motherwell and W. Jones

Crystal Growth & Design, 4 (6), p.1327-1340 (2004)

G. M. Day and S. L. Price

Journal of the American Chemical Society, 125 (52), p. 16434-16443 (2003)

T. Beyer, G. M. Day and S. L. Price

Journal of the American Chemical Society, 123 (21), p.5086-5094 (2001)