Table 1 UQ statistics for the crystal formation energy of different crystal phases relative to 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 | − 1.30 × 10−2 | 4.60 × 10−2 | − 1.53 × 10−1 | 1.07 × 10−1 |
σ | − 5.33 × 10−2 | 3.49 × 10−2 | − 1.45 × 10−1 | 8.25 × 10−2 |
Al4W | − 3.00 × 10−2 | 3.42 × 10−2 | − 1.10 × 10−1 | 9.30 × 10−2 |
χ | − 5.81 × 10−2 | 3.58 × 10−2 | − 1.61 × 10−1 | 3.76 × 10−2 |
μ | − 5.92 × 10−2 | 4.07 × 10−2 | − 1.80 × 10−1 | 6.03 × 10−2 |
C15 | − 7.25 × 10−2 | 5.03 × 10−2 | − 2.09 × 10−1 | 8.43 × 10−2 |
C36 | − 6.43 × 10−2 | 4.25 × 10−2 | − 1.86 × 10−1 | 1.06 × 10−1 |
C14 | − 8.01 × 10−2 | 4.46 × 10−2 | − 2.29 × 10−1 | 8.08 × 10−2 |
Al5W | − 1.74 × 10−2 | 2.08 × 10−2 | − 7.41 × 10−2 | 4.44 × 10−2 |
fcc | − 2.98 × 10−2 | 2.15 × 10−2 | − 9.83 × 10−2 | 3.71 × 10−2 |
hcp | − 4.67 × 10−2 | 2.84 × 10−2 | − 1.31 × 10−1 | 3.24 × 10−2 |
Al − 12W | 6.69 × 10−3 | 3.87 × 10−2 | − 1.27 × 10−1 | 1.09 × 10−1 |
\({\rm{Mean}}\,\frac{{\rm{Error}}}{{\rm{Std}}}\) | 1.21 | \({\rm{Mean}}\,\frac{{\rm{Error}}}{{\rm{High}}-{\rm{Low}}}\) | 0.19 |