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posted on 2024-02-12, 05:00 authored by AIP AdminAIP Admin, Xiaonan Wang, Jinfeng Yang, Penghua Ying, Zheyong Fan, Jin Zhang, and Huarui Sun
See the supplementary material on the evolution of various loss functions during the training process, a comparison of computational efficiency between the GPUMD + NEP potential and the DFT + BTE-ALD method, and the validation of energy changes with single atom perturbation against DFT calculations.

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    Journal of Applied Physics

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    loss functionscomputational efficiencysingle atom perturbation

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