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Supplement Number 1

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posted on 2024-07-01, 04:10 authored by Xiguang Wu, Wenjiang Zhou, Haikuan Dong, Penghua Ying, Yanzhou Wang, Bai Song, Zheyong Fan, Shiyun Xiong
See the supplementary material for the Hyperparameters used in NEP, the calculated thermal conductivity using empirical potentials, phonon dispersion relations from NEP models as compared to DFT calculations, size-convergence tests for thermal conductivity calculations, and the parity plots of trained NEPs.

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