Table 1 RMSE and r2 results for all models and datasets in this study.
MethodTrain/testValidationRMSE (meV)r2
TB300 K/rigid54.7 ± 1.00.780 ± 0.001
TB500 K/rigid66.7 ± 1.30.790 ± 0.001
ANN300 K/rigid13.5 ± 0.50.989 ± 0.001
ANN500 K/rigid19.7 ± 0.60.984 ± 0.001
ANN300 K/flexible90.7 ± 0.60.573 ± 0.008
ANN500 K/flexible121.7 ± 0.90.466 ± 0.009
ANN300 K/rigid500 K/rigid29.3 ± 1.20.964 ± 0.003
ANN500 K/rigid300 K/rigid12.4 ± 0.50.990 ± 0.007
ANN300 K/flexible300 K/rigid61.4 ± 2.00.752 ± 0.016
ANN500 K/flexible500 K/rigid82.7 ± 1.70.704 ± 0.010