Table 5.
Final refined and optimized training dataset derived from extensive uncurated database
| Cleaned and opitmized subset | Total |
|---|---|
| Vacancy Si | 50 |
| Single interstitial Si | 63 |
| Stacking fault Si | 40 |
| Isolated atom Si and O | 2 |
| Deformation Si | 99 |
| Deformation SiO2 | 139 |
| Liquid Si | 217 |
| Liquid SiO2 | 353 |
| Oxygen molecules | 21 |
| Interface Si/SiO2 | 164 |
| Embedded dimer (Si, SiO2) | 2 |
| SiO2 slab | 9 |
| Unified training set | 1159 |
Please refer to the supporting information for specific details about the number of atoms per configuration.