Materials Project
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Formation energy prediction | Materials Project (test) | MAE (eV/atom)0.0188 | 20 | |
| Band gap prediction | Materials Project (test) | MAE (eV)0.204 | 18 | |
| Shear moduli prediction | Materials Project (test) | MAE (log10 GPa)0.065 | 17 | |
| Bulk moduli prediction | Materials Project (test) | MAE (log GPa)0.043 | 8 | |
| Constrained Regression | Materials Project | RMSE0.124 | 7 | |
| Graph Regression | Materials Project 2021.05 (test) | Energy (eV/atom)0.028 | 7 | |
| Graph Classification | Materials Project 2021.05 (test) | Metal Precision81.2 | 6 | |
| Material Property Prediction | Materials Project (test) | Total Energy MAE (eV/atom)0.197 | 5 | |
| Volume per atom prediction | Materials Project crystals (Single split) | R2 (Geometry)0.034 | 2 | |
| Density prediction | Materials Project crystals | R20.034 | 2 | |
| Formation energy prediction | Materials Project crystals | R2 (Geometry)0.18 | 2 | |
| Band gap prediction | Materials Project crystals (Single split) | R2 (Geometry)0.206 | 2 | |
| Metal/Non-metal Classification | Materials Project (test) | Accuracy (Metal)80 | 2 | |
| Relative iterations saved at convergence | Materials Project Ternary (test) | Positive Count (N+)841 | 1 | |
| Relative iterations saved at convergence | Materials Project Binary (test) | Count Saved Iterations256 | 1 | |
| Relative iterations saved at convergence | Materials Project Binary (train) | N+ Count361 | 1 | |
| Relative iterations saved at convergence | Materials Project Unary (train) | Count Positive Savings32 | 1 | |
| Poisson ratio prediction | Materials Project (test) | MAE0.03 | 1 | |
| Fermi energy prediction | Materials Project (test) | MAE (Model)0.363 | 1 | |
| Absolute energy prediction | Materials Project (test) | MAE0.072 | 1 |
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