Fig. 4: Uncertainty bands for H-ZSM-5 predictions.
From: Uncertainty quantification for neural network potential foundation models
Comparison of total energies (eV) from DFT and predicted by the readout ensemble and quantile model for H-ZSM-5 infiltrated with n = 1, 2, 3, 8, or 16 water molecules. Markers represent individual predictions, solid lines represent average upper and lower bounds based on the uncertainty, and black dotted lines show the ideal fit. Energies are centered around the mean value from DFT for each subset.
