Table 2. Absolute Kinetic Energy Errors ΔT for the Iteratively Found Densities (in kcal/mol) as Well as the Integrated Absolute Error of the Densities Δn for the N = 1 Test Set.
| |ΔT| |
|Δn| × 104 |
||||||
|---|---|---|---|---|---|---|---|
| model | l | mean | std | max | mean | std | max |
| KRR, ref 25 | 5 | 3.0 | 5.3 | 46 | – | – | – |
| KRR, this work | 5 | 2.85 | 7.00 | 87.34 | 45.0 | 54.0 | 503.9 |
| ext KRR | 5 | 0.46 | 1.05 | 15.35 | 14.9 | 11.5 | 85.0 |
| ext KRR | 10 | 0.04 | 0.22 | 5.95 | 0.8 | 0.7 | 10.7 |
| ext KRR | 15 | 0.04 | 0.22 | 5.97 | 0.3 | 0.5 | 10.8 |
| CNN | 5 | 0.57 | 1.40 | 21.69 | 15.2 | 12.0 | 95.5 |
| CNN | 10 | 0.29 | 0.77 | 13.26 | 5.5 | 8.5 | 171.0 |
| ResNet | 5 | 0.51 | 1.25 | 19.59 | 14.9 | 11.5 | 85.5 |
| ResNet | 10 | 0.09 | 0.21 | 5.72 | 1.0 | 0.9 | 14.7 |
| ResNet | 15 | 0.09 | 0.22 | 5.86 | 2.0 | 2.4 | 19.6 |