Fig. 2: Bayesian active learning of stanene. | npj Computational Materials

Fig. 2: Bayesian active learning of stanene.

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

Fig. 2

a Pristine stanene, top view and front view. b Atomic mean square displacement (MSD) of the on-the-fly training trajectory. The solid black line shows the MSD of the 32 atoms, the color blocks indicate time intervals corresponding to different temperatures, and the red dots represent events when DFT calculations are called as the uncertainty predictions exceed the data acquisition decision threshold and new data are added to the training set.

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