Table 4 UQ statistics for the formation energetics of SIA in a BCC crystal (c.f., Fig. 7)

From: Uncertainty quantification for misspecified machine learned interatomic potentials

Structure

MLE Error

Std

Low Error

High Error

111

1.03 × 100

7.54 × 10−1

−9.70 × 10−1

3.33 × 100

110

9.09 × 10−1

7.58 × 10−1

−1.32 × 100

2.98 × 100

TS

6.25 × 10−1

8.52 × 10−1

−2.40 × 100

2.70 × 100

100

−7.57 × 10−1

8.30 × 10−1

−3.15 × 100

2.20 × 100

OS

−6.09 × 10−1

8.17 × 10−1

−3.23 × 100

2.12 × 100

\({\rm{Mean}}\,\frac{{\rm{Error}}}{{\rm{Std}}}\)

0.99

\({\rm{Mean}}\,\frac{{\rm{Error}}}{{\rm{High}}-{\rm{Low}}}\)

0.16

  1. MLE error corresponds to the errors of the MLE relative to the DFT reference, Std is the standard deviation of the predictions of \({\pi }_{{\mathcal{H}}}^{* }\), Low Error is the difference between the smallest prediction in \({\pi }_{{\mathcal{H}}}^{* }\) and the DFT reference, and High Error is the difference between the largest prediction in \({\pi }_{{\mathcal{H}}}^{* }\) and the DFT reference. A negative Low Error and a positive High Error indicate that the predictions from the UQ ensemble bracket the reference value.
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