Table 1 Mean per-electron errors (meV/e−) and uncertainties (meV/e−) along with coverage (%) for test sets of the examined datasets
From: Uncertainty quantification for neural network potential foundation models
Ensemble | Quantile | |||||
|---|---|---|---|---|---|---|
Dataset | MAE (meV/e−) | U (meV/e−) | Coverage | MAE (meV/e−) | U (meV/e−) | Coverage |
MPtrj | 0.721 | 0.036 | 11% | 0.890 | 1.391 | 87% |
HEA25 | 0.971 | 0.132 | 21% | 1.013 | 1.829 | 88% |
H-ZSM-5 | 0.035 | 0.032 | 64% | 0.031 | 0.056 | 86% |
