Table 2 UQ statistics for the crystal formation volume of different crystal phases relative to the volume of the BCC phase (c.f., Fig. 3)
From: Uncertainty quantification for misspecified machine learned interatomic potentials
Structure | MLE Error | Std | Low Error | High Error |
|---|---|---|---|---|
bcc | 0.00 × 100 | 0.00 × 100 | 0.00 × 100 | 0.00 × 100 |
A15 | − 8.41 × 10−3 | 1.77 × 10−2 | − 5.19 × 10−2 | 5.84 × 10−2 |
σ | − 2.36 × 10−3 | 1.35 × 10−2 | − 3.28 × 10−2 | 4.57 × 10−2 |
Al4W | − 3.48 × 10−3 | 1.35 × 10−2 | − 3.52 × 10−2 | 4.62 × 10−2 |
χ | − 1.08 × 10−2 | 1.19 × 10−2 | − 4.26 × 10−2 | 2.72 × 10−2 |
μ | − 2.78 × 10−3 | 1.41 × 10−2 | − 4.23 × 10−2 | 4.64 × 10−2 |
C15 | − 1.78 × 10−3 | 2.08 × 10−2 | − 5.88 × 10−2 | 5.46 × 10−2 |
C36 | − 3.78 × 10−3 | 1.78 × 10−2 | − 5.46 × 10−2 | 4.24 × 10−2 |
C14 | − 1.27 × 10−2 | 1.53 × 10−2 | − 5.57 × 10−2 | 3.13 × 10−2 |
Al5W | 1.10 × 10−2 | 7.93 × 10−3 | − 1.62 × 10−2 | 3.52 × 10−2 |
fcc | 1.86 × 10−3 | 9.07 × 10−3 | − 2.54 × 10−2 | 2.52 × 10−2 |
hcp | 1.35 × 10−2 | 9.44 × 10−3 | − 1.93 × 10−2 | 4.33 × 10−2 |
Al − 12W | 1.34 × 10−3 | 1.05 × 10−2 | − 3.85 × 10−2 | 2.90 × 10−2 |
\({\rm{Mean}}\,\frac{{\rm{Error}}}{{\rm{Std}}}\) | 0.52 | \({\rm{Mean}}\,\frac{{\rm{Error}}}{{\rm{High}}-{\rm{Low}}}\) | 0.085 | |