Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Volume (80), No (6), Year (2024-12) , Pages (548-574)

Title : ( The seventh blind test of crystal structure prediction: structure ranking methods )

Authors: Lily M. Hunnisett , Nicholas Francia , Jonas Nyman , Nathan S. Abraham , Srinivasulu Aitipamula , Tamador Alkhidir , Mubarak Almehairbi , Andrea Anelli , Faezeh Bahrami , Alireza Salimi ,

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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 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. 1. Int

Keywords

crystal structure prediction; polymorphism; lattice energy; Cambridge Structural Database; blind test
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@article{paperid:1106971,
author = {لی لی هانیست and نیکولاس فرانسیا and تیمن and آبراهام and اتیپامولا and الخدیر and المحرابی and انیل and Bahrami, Faezeh and Salimi, Alireza},
title = {The seventh blind test of crystal structure prediction: structure ranking methods},
journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
year = {2024},
volume = {80},
number = {6},
month = {December},
issn = {2052-5206},
pages = {548--574},
numpages = {26},
keywords = {crystal structure prediction; polymorphism; lattice energy; Cambridge Structural Database; blind test},
}

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%0 Journal Article
%T The seventh blind test of crystal structure prediction: structure ranking methods
%A لی لی هانیست
%A نیکولاس فرانسیا
%A تیمن
%A آبراهام
%A اتیپامولا
%A الخدیر
%A المحرابی
%A انیل
%A Bahrami, Faezeh
%A Salimi, Alireza
%J Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
%@ 2052-5206
%D 2024

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