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

https://doi.org/10.1107/S1600576722002990

Lan, Ling ; Liu, Chia-Hao ; Du, Qiang ; Billinge, Simon J. ( June 2022 , Journal of Applied Crystallography)

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.
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