QH9
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Hamiltonian and Orbital Property Prediction | QH9 stable (in-distribution) | MAE (Hamiltonian all) [10^-6 Eh]31.5 | 6 | |
| Hamiltonian and Orbital Property Prediction | QH9 stable (out-of-distribution) | MAE (Hamiltonian all)22.97 | 5 | |
| Hamiltonian and Orbital Property Prediction | QH9 geo dynamic (test) | MAE Diagonal Hamiltonian [10^-6 Eh]84.97 | 4 | |
| Hamiltonian matrix prediction | QH9 stable-id | Memory Usage (GB/Sample)0.23 | 3 | |
| SCF iteration reduction | QH9 (OOD-S) | Relative Iteration Reduction (1 - RIC)36 | 2 | |
| SCF iteration reduction | QH9 In-distribution | Relative Iteration Reduction29 | 1 | |
| Hamiltonian Matrix Prediction | QH9 dynamic-300k-mol | Metric- | 0 |
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