Table 5 UQ statistics for the formation energetics of surfaces in a BCC crystal (c.f., Fig. 8)

Structure	MLE Error	Std	Low Error	High Error
100	−1.19 × 10⁰	1.32 × 10²	−4.06 × 10²	4.15 × 10²
110	8.88 × 10¹	3.61 × 10²	−2.72 × 10²	1.19 × 10³
111	1.35 × 10²	3.02 × 10²	−5.41 × 10²	9.17 × 10²
210	5.72 × 10¹	2.71 × 10²	−7.48 × 10²	7.09 × 10²
211	9.14 × 10¹	2.95 × 10²	−1.04 × 10³	4.14 × 10²
310	1.19 × 10²	2.74 × 10²	−7.76 × 10²	6.82 × 10²
311	8.27 × 10¹	2.57 × 10²	−6.92 × 10²	7.65 × 10²
320	4.45 × 10¹	2.47 × 10²	−6.26 × 10²	8.31 × 10²
321	7.56 × 10¹	2.43 × 10²	−5.21 × 10²	9.37 × 10²
322	9.52 × 10⁰	2.37 × 10²	−6.39 × 10²	8.18 × 10²
332	2.93 × 10¹	2.30 × 10²	−6.16 × 10²	8.41 × 10²
\({\rm{Mean}}\,\frac{{\rm{Error}}}{{\rm{Std}}}\)	0.24	\({\rm{Mean}}\,\frac{{\rm{Error}}}{{\rm{High}}-{\rm{Low}}}\)		0.045

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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