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Journal of Applied Crystallography
Article . 2022 . Peer-reviewed
License: IUCr Copyright and Licensing Policy
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2022
License: CC BY
Data sources: Datacite
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Robustness test of the spacegroupMining model for determining space groups from atomic pair distribution function data

Authors: Ling Lan; Chia-Hao Liu; Qiang Du; Simon J. L. Billinge;

Robustness test of the spacegroupMining model for determining space groups from atomic pair distribution function data

Abstract

Machine learning models based on convolutional neural networks have been used for predicting space groups of crystal structures from their atomic pair distribution function (PDF). However, the PDFs used to train the model are calculated using a fixed set of parameters that reflect specific experimental conditions, and the accuracy of the model when given PDFs generated with different choices of these parameters is unknown. In this work, the results of the top-1 accuracy and top-6 accuracy are robust when applied to PDFs of different choices of experimental parameters r max, Q max, Q damp and atomic displacement parameters.

Keywords

Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

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    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    3
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
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    impulse
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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
3
Top 10%
Average
Average
Green