Table 5.
Property (unit) | Data size | Base | MAE of best SC model | MAE of best TL model |
---|---|---|---|---|
Formation energy (eV/atom) | 1643 | 1.0327 | 0.0964 | 0.0708 |
Band gap (eV) | 4920 | 1.2061 | 0.4458 | 0.3551 |
The table shows the test MAE of the best model selected using Supplementary Table 11 (based on validation MAE) when run on the test set for each of the target materials properties. The SC models are allowed to use PA as input as well, while TL models only use EF-based inputs. The lowest MAE values in each row are highlighted in bold.