Local structure identification is of great importance in many scientific and engineering fields. However, mathematical and supervised learning methods mostly rely on specific descriptors of local structures and can only be applied to particular packing configurations. In this work, we propose an improved unsupervised learning method, which is descriptor-free, for local structure identification in particle packing. The point cloud is used as the input of the improved method, which directly comes from spatial positions of particles and does not rely on specific descriptors. The improved method constructs an autoencoder based on the point cloud network combined with Gaussian mixture models for dimension reduction and clustering. Numerical examples show that the improved method performs well in local structure identification of quasicrystal disk and sphere packings, achieving comparable accuracy with previous methods. For disordered packings, which have been considered having nearly no local structures, the improved method identifies a nontrivial seven-neighbor motif in the maximally dense random packing of disks and finds acentric structural motifs in the random close packing of spheres, which demonstrate the ability on identification of new and unknown local structures. The improved unsupervised learning method would help obtain information from massive simulation and experimental results as well as devising new order parameters for particle packings.
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21 April 2022
Research Article|
April 19 2022
Descriptor-free unsupervised learning method for local structure identification in particle packings Available to Purchase
Yutao Wang
;
Yutao Wang
Department of Mechanics and Engineering Science, College of Engineering, Peking University
, Beijing 100871, China
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Wei Deng
;
Wei Deng
Department of Mechanics and Engineering Science, College of Engineering, Peking University
, Beijing 100871, China
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Zhaohui Huang
;
Zhaohui Huang
Department of Mechanics and Engineering Science, College of Engineering, Peking University
, Beijing 100871, China
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Shuixiang Li
Shuixiang Li
a)
Department of Mechanics and Engineering Science, College of Engineering, Peking University
, Beijing 100871, China
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Yutao Wang
Zhaohui Huang
Shuixiang Li
a)
Department of Mechanics and Engineering Science, College of Engineering, Peking University
, Beijing 100871, China
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 156, 154504 (2022)
Article history
Received:
February 12 2022
Accepted:
March 30 2022
Citation
Yutao Wang, Wei Deng, Zhaohui Huang, Shuixiang Li; Descriptor-free unsupervised learning method for local structure identification in particle packings. J. Chem. Phys. 21 April 2022; 156 (15): 154504. https://doi.org/10.1063/5.0088056
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