Deep Bayesian local crystallography

Kalinin, Sergei V.; Oxley, Mark P.; Valleti, Mani; Zhang, Junjie; Hermann, Raphael P.; Zheng, Hong; Zhang, Wenrui; Eres, Gyula; Vasudevan, Rama K.; Ziatdinov, Maxim

doi:10.1038/s41524-021-00621-6

Title: Deep Bayesian local crystallography

Journal Article · 09 November 2021 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-021-00621-6 · OSTI ID:1829773

;

; Valleti, Mani; Zhang, Junjie;

; Zheng, Hong; Zhang, Wenrui;

;

Abstract The advent of high-resolution electron and scanning probe microscopy imaging has opened the floodgates for acquiring atomically resolved images of bulk materials, 2D materials, and surfaces. This plethora of data contains an immense volume of information on materials structures, structural distortions, and physical functionalities. Harnessing this knowledge regarding local physical phenomena necessitates the development of the mathematical frameworks for extraction of relevant information. However, the analysis of atomically resolved images is often based on the adaptation of concepts from macroscopic physics, notably translational and point group symmetries and symmetry lowering phenomena. Here, we explore the bottom-up definition of structural units and symmetry in atomically resolved data using a Bayesian framework. We demonstrate the need for a Bayesian definition of symmetry using a simple toy model and demonstrate how this definition can be extended to the experimental data using deep learning networks in a Bayesian setting, namely rotationally invariant variational autoencoders.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357; AC05-00OR22725

OSTI ID:: 1829773

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 7; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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