Table 4.
NequIP E/F MAE/RMSE for LiPS and Li4P2O7 for different data set sizes in units of [meV/Å] and [meV/atom].
| System | Data set size | MAE | RMSE | |
|---|---|---|---|---|
| LiPS | 10 | Energy | 2.03 | 2.54 |
| Forces | 97.8 | 132.4 | ||
| LiPS | 100 | Energy | 0.44 | 0.56 |
| Forces | 25.8 | 35.0 | ||
| LiPS | 1000 | Energy | 0.12 | 0.15 |
| Forces | 7.7 | 10.8 | ||
| LiPS | 2500 | Energy | 0.08 | 0.10 |
| Forces | 4.7 | 6.5 | ||
| Li4P2O7, melt | 1000 | Energy | 0.4 | 0.8 |
| Forces | 34.0 | 59.5 | ||
| Li4P2O7, quench | 1000 | Energy | 0.5 | 0.5 |
| Forces | 21.3 | 34.9 |
The model for Li4P2O7 was trained exclusively on structures from the melted trajectory. The reported test errors for the melt are computed on the remaining set of structures from the full melt trajectory; errors for the quench are computed on the full quench trajectory.