Fig. 3: Uncertainty and accuracy in the Bayesian active learning. | npj Computational Materials

Fig. 3: Uncertainty and accuracy in the Bayesian active learning.

From: Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene

Fig. 3

a Uncertainty of the force predictions in the whole MD trajectory decreases in three iterations. b Mean absolute errors (MAE) of MGP forces against DFT in three iterations, validated on atomic structures of different phases. c Upper: a snapshot of 2048 atoms from MD simulation at 500 K, colored by MGP uncertainty. The outlined area has highest predicted uncertainty, since it contains a defect and a compact region not known to the first MGP model. Lower-left: zoomed-in structure of the region of high uncertainty, colored by atomic heights (z-coordinate) to show the bilayer structure of the defect. Lower-right: the same snapshot colored by coordination number, which shows strong correlation with the uncertainty measure.

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