Table 5 Comparison of unoptimised ML and optimised Models
From: A machine learning platform for the discovery of materials
Model | State | MAE | RMSE | \(\hbox {R}^{2}\) | 99% |
|---|---|---|---|---|---|
Band Gap-single | Unoptimised | 0.079572 | 0.297179 | 0.914471 | 3.044744 |
Band Gap-single | Optimised | 0.057742 | 0.214150 | 0.955388 | 2.315024 |
Band Gap-minimal | Unoptimised | 0.072204 | 0.300485 | 0.912558 | 3.212371 |
Band Gap-minimal | Optimised | 0.045086 | 0.162154 | 0.974421 | 1.590898 |
Band Gap-maximal | Unoptimised | 0.082444 | 0.311686 | 0.905917 | 3.232445 |
Band Gap-maximal | Optimised | 0.046388 | 0.175463 | 0.970050 | 1.946711 |
Fermi energy | Unoptimised | 0.249163 | 0.379878 | 0.975808 | 2.765868 |
Fermi energy | Optimised | 0.308781 | 0.392329 | 0.974224 | 2.141287 |