Table 1. RMSE and r² results for all models and datasets in this study.

Method	Train/test	Validation	RMSE (meV)	r2
TB	300 K/rigid		54.7 ± 1.0	0.780 ± 0.001
TB	500 K/rigid		66.7 ± 1.3	0.790 ± 0.001
ANN	300 K/rigid		13.5 ± 0.5	0.989 ± 0.001
ANN	500 K/rigid		19.7 ± 0.6	0.984 ± 0.001
ANN	300 K/flexible		90.7 ± 0.6	0.573 ± 0.008
ANN	500 K/flexible		121.7 ± 0.9	0.466 ± 0.009
ANN	300 K/rigid	500 K/rigid	29.3 ± 1.2	0.964 ± 0.003
ANN	500 K/rigid	300 K/rigid	12.4 ± 0.5	0.990 ± 0.007
ANN	300 K/flexible	300 K/rigid	61.4 ± 2.0	0.752 ± 0.016
ANN	500 K/flexible	500 K/rigid	82.7 ± 1.7	0.704 ± 0.010