Table 3 Test MAE of different models for each of the materials properties for the prediction task of “Other materials properties”.
Dataset | Property | Size | AutoML | ElemNet | IRNet | BNet | BRNet |
|---|---|---|---|---|---|---|---|
OQMD | Band gap (eV) | 345,134 | 0.075 | 0.052 | 0.054 | 0.050 | 0.048 |
Stability (eV/atom) | 345,134 | 0.113 | 0.051 | 0.047 | 0.045 | 0.043 | |
Volume (A\(_3\)/atom) | 345,134 | 21.02 | 19.56 | 20.09 | 17.92 | 16.91 | |
AFLOWLIB | Density (grams/cm\(_3\)) | 234,299 | 0.556 | 0.227 | 0.186 | 0.184 | 0.176 |
Volume (A\(_3\)/atom) | 234,299 | 1.001 | 0.690 | 0.611 | 0.603 | 0.588 | |
Band gap (eV) | 14,751 | 0.134 | 0.145 | 0.140 | 0.116 | 0.108 | |
MP | Band gap (eV) | 89,181 | 0.435 | 0.342 | 0.316 | 0.317 | 0.315 |
Density (grams/cm\(_3\)) | 89,181 | 0.446 | 0.373 | 0.373 | 0.349 | 0.344 | |
Volume (A\(_3\)/lattice) | 89,181 | 205.9 | 248.8 | 238.6 | 233.8 | 227.4 | |
JARVIS | Gap OPT (eV) | 17,924 | 0.345 | 0.294 | 0.300 | 0.265 | 0.260 |
Bulk modulus (GPa) | 8199 | 13.46 | 11.56 | 11.71 | 11.79 | 10.63 | |
Shear modulus (GPa) | 8199 | 10.75 | 10.64 | 10.75 | 11.10 | 9.94 | |
Gap TBMBJ (eV) | 5287 | 0.630 | 0.544 | 0.526 | 0.483 | 0.497 |
