. Author manuscript; available in PMC: 2020 Mar 12.

Published in final edited form as: Phys Rev Mater. 2018;2(8):10.1103/physrevmaterials.2.083801. doi: 10.1103/physrevmaterials.2.083801

Table. 1:

Statistical summary of different regression models. We report the number of data points and mean absolute error (MAE) of classical force-field inspired descriptor (CFID) models on 10% held data, MAE of DFT predictions compared to experiments, mean absolute deviation (MAD) of the test data (DFT). The bandgaps and refractive indices were obtained with OptB88vdW (OPT) and Tran-Blaha modified Becke-Johnson potential (MBJ). All other quantities were obtained with OPT only.

Property	#Data-points	MAE_CFID-DFT	MAE_DFT-Exp	MAD_DFT
Formation energy (eV/atom)	24549	0.12	0.136 [13]	0.809
Exfoliation energy (meV/atom)	616	37.3	-	46.09
OPT-bandgap (eV)	22404	0.32	1.33 [28]	1.046
MBJ-bandgap (eV)	10499	0.44	0.51 [28]	1.603
Bulk modulus (GPa)	10954	10.5	8.5–10.0 [29,36]	49.95
Shear modulus (GPa)	10954	9.5	10.0 [29,36]	23.26
OPT-n_x (no unit)	12299	0.54	1.78 [28]	1.152
OPT-n_y (no unit)	12299	0.55	-	1.207
OPT-n_z (no unit)	12299	0.55	-	1.099
MBJ-n_x (no unit)	6628	0.45	1.6 [28]	1.025
MBJ-n_y (no unit)	6628	0.50	-	0.963
MBJ-n_z (no unit)	6628	0.46	-	0.973