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Review on Machine Learning Accelerated Crystal Structure Prediction
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Xiaoshan LUO1, 2, Zhenyu WANG2, 3, Pengyue GAO1, 2, Wei ZHANG2, Jian LV1, 2, Yanchao WANG1, 2
Journal of the Chinese Ceramic Society | 2023, 51(2) : 552 - 560
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Journal of the Chinese Ceramic Society | 2023, 51(2): 552-560
• Review •
Review on Machine Learning Accelerated Crystal Structure Prediction
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Xiaoshan LUO1, 2, Zhenyu WANG2, 3, Pengyue GAO1, 2, Wei ZHANG2, Jian LV1, 2, Yanchao WANG1, 2
Affiliations
  • 1.State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
  • 2.International Center of Computational Method and Software, College of Physics, Jilin University, Changchun 130012, China
  • 3.International Center of Future Science, Jilin University, Changchun 130012, China

    • LUO Xiaoshan (1998-), male, Doctoral candidate. Email:

About Author:

LUO Xiaoshan (1998-), male, Doctoral candidate. Email:

Published: 2023-02-20 doi: 10.14062/j.issn.0454-5648.20220835
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Crystal structure prediction is a powerful theoretical simulation tool, which can determine the crystal structure of materials with the given information of chemical composition. However, its application is severely limited due to the highly computational cost. In recent years, the state-of-art machine learning methods reveal a promising prospect in accelerating the conventional scientific computing, thus introducing the methods into the crystal structure prediction. This review briefly introduced recent progress on the application of machine learning for the crystal structure prediction. Two aspects were discussed, i.e., accelerating the energy evaluation and enhancing the potential energy surface sampling. In addition, some insights into the future development in this aspect were also suggested.

machine learning  /  crystal structure prediction  /  machine learning potential  /  generative model
罗啸山, 王振雨, 高朋越, 张微, 吕健, 王彦超. 机器学习加速理论晶体结构预测研究进展. 硅酸盐学报, 2023 , 51 (2) : 552 -560 . DOI: 10.14062/j.issn.0454-5648.20220835
Xiaoshan LUO, Zhenyu WANG, Pengyue GAO, Wei ZHANG, Jian LV, Yanchao WANG. Review on Machine Learning Accelerated Crystal Structure Prediction[J]. Journal of the Chinese Ceramic Society, 2023 , 51 (2) : 552 -560 . DOI: 10.14062/j.issn.0454-5648.20220835
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Year 2023 volume 51 Issue 2
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Article Info
doi: 10.14062/j.issn.0454-5648.20220835
  • Receive Date：2022-10-14
  • Online Date：2026-10-20
  • Published：2023-02-20
Article Data
Affiliations
History
  • Received：2022-10-14
  • Revised：2022-11-13
Funding
Affiliations
    1.State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
    2.International Center of Computational Method and Software, College of Physics, Jilin University, Changchun 130012, China
    3.International Center of Future Science, Jilin University, Changchun 130012, China

Corresponding:

ZHANG Wei (1984-), female, Ph.D., Associate Professor. Email:
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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