Table 6. Absolute Kinetic Energy Error ΔT (in kcal/mol) as Well as the Integrated Absolute Error Δn of the Iteratively Found Densities on the N = 2 Test Set, Employing the ResNet on Training Sets of Increasing Size.
|ΔT| |
|Δn| × 104 |
|||||
---|---|---|---|---|---|---|
M | mean | std | max | mean | std | max |
100 | 0.856 | 6.591 | 145.58 | 2.7 | 11.8 | 253.0 |
1 000 | 0.151 | 1.196 | 32.65 | 0.7 | 1.9 | 50.5 |
10 000 | 0.062 | 0.228 | 6.48 | 0.6 | 0.6 | 13.7 |
100 000 | 0.047 | 0.070 | 0.89 | 0.6 | 0.5 | 5.5 |