Fig. 13: Atomic environment similarity and atomic force uncertainty.
From: Neural network potential for dislocation plasticity in ceramics
a Maximum value of similarity measurement Di, i.e., \(\mathop{\max }\limits_{i}\{{D}^{i}\}\), in the dipole model of basal shuffle-set 1/3\(\langle 11\overline{2}0\rangle\) edge dislocation in reference to different sets of structures within the training dataset. b The dipole models, color-coded by the uncertainty σi, were relaxed by DFT at (Upper) initial and (Lower) saddle configuration as the dislocation slipped along [11\(\overline{2}\)0] directions. c–f Similarity and uncertainty for atoms in the snapshot shown in Fig. 12d, where only the results of the atoms within the defected structures are used. c Average value and d distribution of Di with reference to different sets of structures within the training dataset. The scatter plot of the σi with e the magnitude of atomic force \({\left\Vert {{\boldsymbol{F}}}_{* }^{i}\right\Vert }_{2}\) and f the Di. \({{\boldsymbol{F}}}_{* }^{i}\) represents the atomic force vector predicted by the NNP used to perform the nanoindentation simulation. Points in the graph are color-coded as value frequencies in each bin. Bin sizes are e [5,5] and f [0.0030,5].
