Fig. 1: Schematic diagram of NEP framework and performance of machine learning. | npj Computational Materials

Fig. 1: Schematic diagram of NEP framework and performance of machine learning.

From: A comprehensive exploration of thermal transport at Cu/diamond interfaces via machine learning potentials

Fig. 1: Schematic diagram of NEP framework and performance of machine learning.

a Schematic diagram of training data components and NEP framework. b Evolution of the loss function during the iteration process. c, e, g The comparison of NEP predicted energy, force and virial values with DFT calculated. d, f, h The probability density of energy, force and virial prediction errors.

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