Crystal structure prediction has been a subject of topical interest but remains a substantial challenge especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy surface. In this paper, a symmetry-orientated divide-and-conquer scheme was proposed to construct a symmetry tree graph, where the entire search space is decomposed into a finite number of symmetry dependent subspaces. An artificial intelligence-based symmetry selection strategy was subsequently devised to select the low-lying subspaces with high symmetries for global exploration and in-depth exploitation. Our approach can significantly simplify the problem of crystal structure prediction by avoiding exploration of the most complex P1 subspace on the entire search space and has the advantage of preserving the crystal symmetry during structure evolution, making it well suitable for predicting the complex crystal structures. The effectiveness of the method has been validated by successful prediction of the candidate structures of binary Lennard-Jones mixtures and the high-pressure phase of ice, containing more than 100 atoms in the simulation cell. The work therefore opens up an opportunity toward achieving the long-sought goal of crystal structure prediction of complex systems.
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7 January 2022
Research Article|
January 03 2022
A symmetry-orientated divide-and-conquer method for crystal structure prediction
Xuecheng Shao;
Xuecheng Shao
1
International Center of Computational Method and Software, College of Physics, Jilin University
, Changchun 130012, China
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Jian Lv;
Jian Lv
1
International Center of Computational Method and Software, College of Physics, Jilin University
, Changchun 130012, China
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Peng Liu;
Peng Liu
1
International Center of Computational Method and Software, College of Physics, Jilin University
, Changchun 130012, China
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Sen Shao;
Sen Shao
1
International Center of Computational Method and Software, College of Physics, Jilin University
, Changchun 130012, China
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Pengyue Gao;
Pengyue Gao
1
International Center of Computational Method and Software, College of Physics, Jilin University
, Changchun 130012, China
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Hanyu Liu;
Hanyu Liu
1
International Center of Computational Method and Software, College of Physics, Jilin University
, Changchun 130012, China
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Yanchao Wang
;
Yanchao Wang
a)
1
International Center of Computational Method and Software, College of Physics, Jilin University
, Changchun 130012, China
2
State Key Laboratory of Superhard Materials, College of Physics, Jilin University
, Changchun 130012, China
a)Author to whom correspondence should be addressed: wyc@calypso.cn
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Yanming Ma
Yanming Ma
b)
1
International Center of Computational Method and Software, College of Physics, Jilin University
, Changchun 130012, China
2
State Key Laboratory of Superhard Materials, College of Physics, Jilin University
, Changchun 130012, China
3
International Center of Future Science, Jilin University
, Changchun 130012, China
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a)Author to whom correspondence should be addressed: wyc@calypso.cn
b)
Electronic mail: mym@jlu.edu.cn
J. Chem. Phys. 156, 014105 (2022)
Article history
Received:
October 10 2021
Accepted:
December 05 2021
Citation
Xuecheng Shao, Jian Lv, Peng Liu, Sen Shao, Pengyue Gao, Hanyu Liu, Yanchao Wang, Yanming Ma; A symmetry-orientated divide-and-conquer method for crystal structure prediction. J. Chem. Phys. 7 January 2022; 156 (1): 014105. https://doi.org/10.1063/5.0074677
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