Fig. 5: Uncertainty quantification. | Nature Communications

Fig. 5: Uncertainty quantification.

From: Scalable crystal structure relaxation using an iteration-free deep generative model with uncertainty quantification

Fig. 5

Hexagonal binning plots comparing system-level uncertainty with distance MAE (Å) for the (a) X-Mn-O, (b) MP, and (c) C2DB datasets. d, e illustrate the bond-level uncertainty for each predicted pairwise distance in Sr2Mn2O4 and Mg1Mn1O3, respectively, demonstrating the correlation between distance prediction errors and their associated bond-level uncertainties. Source data are provided in this paper.

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