Authors: Lily M. Hunnisett | Nicholas Francia | Jonas Nyman | Nathan S. Abraham | Srinivasulu Aitipamula | Tamador Alkhidir | Mubarak Almehairbi | Andrea Anelli | Dylan M. Anstine | John E. Anthony | Joseph E. Arnold | Faezeh Bahrami | Michael A. Bellucci | Gregory J. O. Beran | Rajni M. Bhardwaj | Raffaello Bianco | J.A. Bis | A. Daniel Boese | James Bramley | Doris E. Braun | Patrick W. V. Butler | Joseph Cadden | Stephen A. R. Carino | Ctirad Červinka | Eric J. Chan | Chao Chang | Sarah Melanie Clarke | Simon J. Coles | Cameron Cook | Richard I. Cooper | Tom Darden | Graeme M. Day | Deng Wen-da | H. Dietrich | Antonio G. DiPasquale | Bhausaheb Dhokale | Bouke P. van Eijck | M.R.J. Elsegood | Dzmitry S. Firaha | Wenbo Fu | Kaori Fukuzawa | Nikolaos Galanakis | Midori Goto | Chandler Greenwell | Rui Guo | J. A. Harter | Julian Helfferich | Johannes Hoja | John Hone | Richard S. Hong | Michal Hušák | Yasuhiro Ikabata | Olexandr Isayev | Ommair Ishaque | Varsha Jain | Yingdi Jin | Aling Jing | Erin R. Johnson | Ian M. Jones | K. V. Jovan Jose | Elena A. Kabova | Adam C. Keates | Paul F. Kelly | Jiří Klimeš | Veronika Kostková | He Li | Xiaolu Lin | Alexander List | Congcong Liu | Yifei Michelle Liu | Zenghui Liu | Ivor Lončarić | Joseph W. Lubach | Jan Ludík | Noa Marom | Hiroyuki Matsui | Alessandra Mattei | R. Alex Mayo | John W. Melkumov | Bruno Mladineo | Sharmarke Mohamed | Zahrasadat Momenzadeh Abardeh | Hari S. Muddana | Naofumi Nakayama | Kamal Singh Nayal | Marcus A. Neumann | Rahul Nikhar | Shigeaki Obata | Dana O’Connor | Artem R. Oganov | Koji Okuwaki | Alberto Otero‐de‐la‐Roza | Sean Parkin | Antonio Parunov | Rafał Podeszwa | Alastair J. A. Price | Louise S. Price | Sarah L. Price | Michael R. Probert | Angeles Pulido
Source: Acta Crystallographica Section B Structural Science Crystal Engineering and Materials (article, 2024-10-17)
Field: Materials Science — Materials Chemistry

The seventh blind test of crystal structure prediction: structure ranking methods A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol<sup>-1</sup> at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases. Ranking (information retrieval) ; Crystal structure prediction ; Test (biology) ; Artificial intelligence ; Computer science ; Crystal structure ; Statistics ; Mathematics ; Crystallography ; Geology ; Chemistry X-ray Diffraction in Crystallography