Table 4.
The comparison of the our and Chachiyo models total energy errors for examined 56 molecules.
| Total energy | Chachiyo model | Chachiyo model with correction | Our model | Our model with correction |
|---|---|---|---|---|
| ME (for 56 molecules) | 16.9 | 1.0 | 15.5 | 0.0 |
| MAE (for 56 molecules) | 18.5 | 3.5 | 17.3 | 3.9 |
| ME (for molecules made up from first and second row atoms) | 0.4 | 0.4 | 0.5 | 0.4 |
| MAE (for molecules made up from first and second row atoms) | 3.2 | 3.2 | 3.6 | 3.4 |
The unit of every energy is kcal/mol.1.