Results

Overview of RF and MODNet model metrics for all targets from 5-Fold CV runs. For detailed results from each of the methods applied for each target please click on the target name. The target entries marked with * indicate significant improvement in models predictive performance is observed on inclusion of quantum-chemical bonding descriptors.

Target	RF (MATMINER)	RF (MATMINER+LOBSTER)	MODNet (MATMINER)	MODNet (MATMINER+LOBSTER)
last_ph_peak (cm⁻¹)	39.509 ± 4.915	39.198 ± 4.110	33.348 ± 7.193	30.639 ± 3.409
max_pfc* (eV/Ų)	1.582 ± 0.177	1.385 ± 0.186	1.243 ± 0.184	1.057 ± 0.188
log_g_vrh*	0.096 ± 0.004	0.091 ± 0.006	0.067 ± 0.004	0.066 ± 0.004
log_k_vrh*	0.085 ± 0.006	0.079 ± 0.005	0.055 ± 0.005	0.053 ± 0.005
log_klat_300*	0.190 ± 0.003	0.185 ± 0.002	0.159 ± 0.006	0.154 ± 0.009
log_kp_300*	0.224 ± 0.001	0.216 ± 0.002	0.192 ± 0.008	0.185 ± 0.008
log_msd_all_300*	0.076 ± 0.001	0.075 ± 0.001	0.059 ± 0.001	0.059 ± 0.003
log_msd_all_600*	0.079 ± 0.001	0.078 ± 0.001	0.062 ± 0.001	0.059 ± 0.001
log_msd_mean_300	0.069 ± 0.001	0.067 ± 0.002	0.051 ± 0.002	0.053 ± 0.004
log_msd_mean_600*	0.072 ± 0.002	0.072 ± 0.002	0.053 ± 0.004	0.055 ± 0.004
log_msd_max_300	0.084 ± 0.004	0.083 ± 0.003	0.069 ± 0.004	0.071 ± 0.006
log_msd_max_600	0.086 ± 0.003	0.086 ± 0.003	0.073 ± 0.003	0.073 ± 0.003
Cv_25 (meV/atom)	0.005 ± 0.000	0.005 ± 0.000	0.004 ± 0.000	0.004 ± 0.000
Cv_305 (meV/atom)	0.003 ± 0.000	0.003 ± 0.000	0.002 ± 0.000	0.003 ± 0.000
Cv_705 (meV/atom)	0.001 ± 0.000	0.001 ± 0.000	0.001 ± 0.000	0.001 ± 0.000
H_25 (meV/atom)	2.912 ± 0.287	2.932 ± 0.325	1.507 ± 0.193	1.505 ± 0.208
H_305 (meV/atom)	6.342 ± 0.407	6.371 ± 0.389	3.282 ± 0.331	3.298 ± 0.350
H_705 (meV/atom)	13.418 ± 0.795	13.447 ± 0.859	7.226 ± 0.719	7.258 ± 0.436
S_25 (meV/atom)	0.003 ± 0.000	0.003 ± 0.000	0.003 ± 0.000	0.003 ± 0.000
S_305 (meV/atom)	0.017 ± 0.001	0.017 ± 0.001	0.011 ± 0.001	0.010 ± 0.001
S_705 (meV/atom)	0.018 ± 0.001	0.018 ± 0.001	0.011 ± 0.001	0.011 ± 0.001
U_25 (meV/atom)	2.865 ± 0.312	2.882 ± 0.332	1.500 ± 0.190	1.485 ± 0.191
U_305 (meV/atom)	1.458 ± 0.393	1.480 ± 0.398	0.888 ± 0.099	0.896 ± 0.179
U_705 (meV/atom)	0.771 ± 0.207	0.763 ± 0.205	0.635 ± 0.093	0.631 ± 0.166