Table 1 Comparison with other approaches recently reported in the literature.
From: A geometric-information-enhanced crystal graph network for predicting properties of materials
Database | Target(train/validate/test) | Units | CGCNN | MEGNet | iCGCNN | This work |
|---|---|---|---|---|---|---|
Material Project | Ef (27,824/9274/9274) | eV | 0.039 | / | / | 0.029 ± 0.001 |
Eg(16,266/5422/5,422) | eV | 0.388 | / | / | 0.281 ± 0.003 | |
Ef(60,000/4619/4619) | eV | / | 0.028 | / | 0.024 ± 0.000 | |
Ef(106,736/13,342/13,342) | eV | / | 0.026 | / | 0.023 ± 0.001 | |
Eg(36,720/4590/4590) | eV | / | 0.330 | / | 0.289 ± 0.004 | |
KVRH(4664/583/583) | log10(GPa) |  | 0.050 |  | 0.057 ± 0.001 | |
GVRH(4664/583/583) | log10(GPa) |  | 0.079 |  | 0.077 ± 0.000 | |
OQMD | Ef(180,000/20,000/230,000) | eV | / | / | 0.0305 | 0.0196 ± 0.000 |
Ef(449,506/56,188/56,188) | eV | / | / | / | 0.015 ± 0.000 | |
Eg(24,296/3,036/3,036) | eV | / | / | / | 0.254±0.002 |
