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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