Table. 7 Mean absolute error (MAE) for JARVIS-DFT data with respect to available experimental data for various material properties.
Property | #Materials | MAE | Typical range |
|---|---|---|---|
Formation energy (eV/atom) | 1317 | 0.128 | −4 to 2 |
OptB88vdW-bandgaps (eV) | 54 | 1.33 | 0 to 10 |
TBmBJ-bandgaps (eV) | 54 | 0.51 | 0 to 10 |
Bulk modulus (GPa) | 21 | 5.75 | 0 to 250 |
Electronic (𝜀11) OPT | 28 | 3.2 | 0 to 60 |
Electronic (𝜀11) MBJ | 28 | 2.62 | 0 to 60 |
Solar-eff. (SLME) (%) (MBJ) | 5 | 6.55 | 0 to 33.7 |
Max. piezoelectric strain coeff (Cm−2) | 16 | 0.21 | 0 to 2 |
Dielectric constant (𝜀11) (DFPT) | 16 | 2.46 | 0 to 60 |
Seebeck coefficient (μV/K) | 14 | 54.7 | −600 to 600 |
Electric field gradient Vzz (1021Vm−2) | 37 | 1.17 | 0 to 100 |
IR mode (cm−1) | 8 | 8.36 | 0 to 4000 |
