Fig. 13: Correlation between actual and predicted pointwise energy errors of the MACE-MPA-0 foundation model.
From: Uncertainty quantification for misspecified machine learned interatomic potentials
a using the POPS or b using the unscaled and rescaled ensemble linear correctors. As in Fig. 2, we take the predicted error to be the half the min/max range across the ensemble, focusing on the error range up to 0.5eV/atom for which sufficient statistics are available (at least five data points in each interval). As can be seen, even when compared to the rescaled ensemble, the POPS predicted errors show a much stronger correlation with the actual observed errors, in addition to the robust max/min bounds evidenced above.
