Detailed Record


The seventh blind test of crystal structure prediction: structure ranking methods


Abstract 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
Authors Lily M. Hunnisett ORCID , Nicholas Francia ORCID , Jonas Nyman ORCID , Nathan S. Abraham ORCID , Srinivasulu Aitipamula ORCID , Tamador Alkhidir ORCID , Mubarak Almehairbi ORCID , Andrea Anelli ORCID , Dylan M. Anstine ORCID , John E. Anthony , Joseph E. Arnold ORCID , Faezeh Bahrami , Michael A. Bellucci ORCID , Gregory J. O. Beran ORCID , Rajni M. Bhardwaj ORCID , Raffaello Bianco ORCID , J.A. Bis ORCID , A. Daniel Boese ORCID , James Bramley ORCID , Doris E. Braun ORCID , Patrick W. V. Butler ORCID , Joseph Cadden ORCID , Stephen A. R. Carino , Ctirad Červinka ORCID , Eric J. Chan ORCID , Chao Chang ORCID , S. Clarke , Simon J. Coles ORCID , Cameron Cook ORCID , Richard I. Cooper ORCID , Tom Darden , Graeme M. Day ORCID , Deng Wen-da , H. Dietrich ORCID , Antonio G. DiPasquale ORCID , Bhausaheb Dhokale University of WyomingORCID , Bouke P. van Eijck , M.R.J. Elsegood ORCID , Dzmitry S. Firaha ORCID , Wenbo Fu ORCID , Kaori Fukuzawa ORCID , Nikolaos Galanakis ORCID , Midori Goto ORCID , Chandler Greenwell ORCID , Rui Guo ORCID , J. A. Harter ORCID , Julian Helfferich , Johannes Hoja ORCID , John Hone ORCID , Richard S. Hong ORCID , Michal Hušák ORCID , Yasuhiro Ikabata ORCID , Olexandr Isayev ORCID , Ommair Ishaque ORCID , Varsha Jain ORCID , Yingdi Jin , Aling Jing , Erin R. Johnson ORCID , Ian M. Jones ORCID , K. V. Jovan Jose ORCID , Elena A. Kabova ORCID , Adam C. Keates , Paul F. Kelly ORCID , Jiří Klimeš ORCID , Veronika Kostková ORCID , He Li ORCID , Xiaolu Lin ORCID , Alexander List ORCID , Congcong Liu , Yifei Michelle Liu ORCID , Zenghui Liu ORCID , Ivor Lončarić ORCID , Joseph W. Lubach ORCID , Jan Ludík ORCID , Noa Marom ORCID , Hiroyuki Matsui ORCID , Alessandra Mattei ORCID , R. Alex Mayo , John W. Melkumov ORCID , Bruno Mladineo ORCID , Sharmarke Mohamed ORCID , Zahrasadat Momenzadeh Abardeh ORCID , Hari S. Muddana ORCID , Naofumi Nakayama ORCID , Kamal Singh Nayal , Marcus A. Neumann ORCID , Rahul Nikhar ORCID , Shigeaki Obata ORCID , Dana O’Connor ORCID , Artem R. Oganov ORCID , Koji Okuwaki ORCID , Alberto Otero‐de‐la‐Roza ORCID , Sean Parkin ORCID , Antonio Parunov , Rafał Podeszwa ORCID , Alastair J. A. Price ORCID , Louise S. Price ORCID , Sarah L. Price ORCID , Michael R. Probert ORCID , Angeles Pulido ORCID
Journal Info Wiley | Acta Crystallographica Section B Structural Science Crystal Engineering and Materials , vol: 80 , iss: 6
Publication Date 10/17/2024
ISSN 2052-5192
TypeKeyword Image article
Open Access hybrid Hybrid Access
DOI https://doi.org/10.1107/s2052520624008679
KeywordsKeyword Image Crystal Structure Prediction (Score: 0.63139653)