Table 9. Mean Absolute Errors (kJ/mol for the Energies and kJ/(mol nm) for the Forces) in the Prediction of the Quantities Indicated in the First Column, for the Model Indicated in the First Row.
| test set | 12-6-1F | 12-6-1 | 12b-1F-E1Gr | 12b-1 | Li et al. | HF |
|---|---|---|---|---|---|---|
| E(6H2O) | 49.12 | 77.48 | 70.75 | 51.59 | 116.71 | 153.47 |
| E(16H2O) | 49.36 | 74.34 | 59.45 | 63.37 | 68.36 | 146.89 |
| E(32H2O) | 47.73 | 49.84 | 41.48 | 46.23 | 74.38 | 136.58 |
| E(64H2O) | 51.42 | 44.35 | 43.33 | 43.80 | 69.96 | 129.74 |
| E(128H2O) | 49.38 | 47.92 | 43.81 | 45.43 | 77.10 | 113.38 |
| F(Zn, 6H2O) | 280.69 | 194.72 | 141.48 | 178.21 | 627.34 | 65.13 |
| F(Zn, 16H2O) | 287.11 | 210.88 | 184.37 | 203.36 | 604.13 | 71.97 |
| F(Zn, 32H2O) | 279.35 | 204.67 | 180.99 | 195.77 | 603.82 | 74.96 |
| F(Zn, 64H2O) | 280.30 | 201.49 | 180.38 | 193.69 | 605.57 | 73.59 |
| F(Zn, 128H2O) | 279.54 | 201.66 | 179.97 | 193.63 | 604.22 | 73.81 |
| F(6O, 6H2O) | 1242.78 | 1003.25 | 611.03 | 942.68 | 1650.26 | 767.28 |
| F(6O, 16H2O) | 1321.28 | 1082.85 | 692.46 | 1022.52 | 1727.30 | 808.86 |
| F(6O, 32H2O) | 1346.07 | 1107.02 | 714.92 | 1046.45 | 1752.40 | 807.00 |
| F(6O, 64H2O) | 1338.86 | 1099.57 | 707.54 | 1039.01 | 1745.70 | 808.01 |
| F(6O, 128H2O) | 1337.46 | 1098.12 | 706.39 | 1037.63 | 1744.27 | 808.02 |
| F(12H, 6H2O) | 356.05 | 451.17 | 356.05 | 422.85 | 356.05 | 527.17 |
| F(12H, 16H2O) | 403.66 | 498.40 | 403.66 | 470.31 | 403.66 | 617.26 |
| F(12H, 32H2O) | 408.32 | 506.54 | 408.32 | 477.65 | 408.32 | 630.00 |
| F(12H, 64H2O) | 407.67 | 504.33 | 407.67 | 475.87 | 407.67 | 629.47 |
| F(12H, 128H2O) | 407.36 | 503.70 | 407.36 | 475.20 | 407.36 | 629.30 |