The seventh blind test of crystal structure prediction: structure ranking methods
Authors: Hunnisett Lily M. , Francia Nicholas , Nyman Jonas , Abraham Nathan S. , Aitipamula Srinivasulu , Alkhidir Tamador , Almehairbi Mubarak , Anelli Andrea , Anstine Dylan M. , Anthony John E. , Arnold Joseph E. , Bahrami Faezeh , Bellucci Michael A. , Beran Gregory J. O. , Bhardwaj Rajni M. , Bianco Raffaello , Bis Joanna A. , Boese A. Daniel , Bramley James , Braun Doris E. , Butler Patrick W. V. , Cadden Joseph , Carino Stephen , Červinka Ctirad , Chan Eric J. , Chang Chao , Clarke Sarah M. , Coles Simon J. , Cook Cameron J. , Cooper Richard I. , Darden Tom , Day Graeme M. , Deng Wenda , Dietrich Hanno , DiPasquale Antonio , Dhokale Bhausaheb , van Eijck Bouke P. , Elsegood Mark R. J. , Firaha Dzmitry , Fu Wenbo , Fukuzawa Kaori , Galanakis Nikolaos , Goto Hitoshi , Greenwell Chandler , Guo Rui , Harter Jürgen , Helfferich Julian , Hoja Johannes , Hone John , Hong Richard , Hušák Michal , Ikabata Yasuhiro , Isayev Olexandr , Ishaque Ommair , Jain Varsha , Jin Yingdi , Jing Aling , Johnson Erin R. , Jones Ian , Jose K. V. Jovan , Kabova Elena A. , Keates Adam , Kelly Paul F. , Klimeš Jiří , Kostková Veronika , Li He , Lin Xiaolu , List Alexander , Liu Congcong , Liu Yifei Michelle , Liu Zenghui , Lončarić Ivor , Lubach Joseph W. , Ludík Jan , Marom Noa , Matsui Hiroyuki , Mattei Alessandra , Mayo R. Alex , Melkumov John W. , Mladineo Bruno , Mohamed Sharmarke , Momenzadeh Abardeh Zahrasadat , Muddana Hari S. , Nakayama Naofumi , Nayal Kamal Singh , Neumann Marcus A. , Nikhar Rahul , Obata Shigeaki , O'Connor Dana , Oganov Artem R. , Okuwaki Koji , Otero-de-la-Roza Alberto , Parkin Sean , Parunov Antonio , Podeszwa Rafał , Price Alastair J. A. , Price Louise S. , Price Sarah L. , Probert Michael R. , Pulido Angeles , Ramteke Gunjan Rajendra , Rehman Atta Ur , Reutzel-Edens Susan M. , Rogal Jutta , Ross Marta J. , Rumson Adrian F. , Sadiq Ghazala , Saeed Zeinab M. , Salimi Alireza , Sasikumar Kiran , Sekharan Sivakumar , Shankland Kenneth , Shi Baimei , Shi Xuekun , Shinohara Kotaro , Skillman A. Geoffrey , Song Hongxing , Strasser Nina , van de Streek Jacco , Sugden Isaac J. , Sun Guangxu , Szalewicz Krzysztof , Tan Lu , Tang Kehan , Tarczynski Frank , Taylor Christopher R. , Tkatchenko Alexandre , Tom Rithwik , Touš Petr , Tuckerman Mark E. , Unzueta Pablo A. , Utsumi Yohei , Vogt-Maranto Leslie , Weatherston Jake , Wilkinson Luke J. , Willacy Robert D. , Wojtas Lukasz , Woollam Grahame R. , Yang Yi , Yang Zhuocen , Yonemochi Etsuo , Yue Xin , Zeng Qun , Zhou Tian , Zhou Yunfei , Zubatyuk Roman , Cole Jason C. 
Published: October 2024

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−1 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.