Fig. 11: Statistics of pointwise energy errors of the MACE-MPA-0 foundation model.
From: Uncertainty quantification for misspecified machine learned interatomic potentials
a distribution of test errors for the MLE against the reference data (black) and from \({\pi }_{{\mathcal{H}}}^{* }\)ansatz against the MLE (green); b parity plot of MLE predicted vs actual energies for a subset of points. MAE: mean absolute error relative to the minimum loss solution. EV: envelope violation, fraction of points lying outside of max/min bound. Shaded areas show min/max range of predictions over all members of \({\pi }_{{\mathcal{H}}}^{* }\).
