SCF iteration reduction on SCF-bench QM9-like OOD-L
80Relative Iteration Reduction (1 - RIC)QHNet (Liu et al. [2025])
Evaluation results
| Method | Links | |
|---|---|---|
| QHNet (Liu et al. [2025])Theory=PBE/SVP2026.04 | 80 | |
| QHFlow (Liu et al. [2025])Theory=PBE/SVP, Δ-Learning=true2026.04 | 47 | |
| aux-coefficients (Liu et al. [2025])Theory=PBE/SVP, Δ-Learning=true2026.04 | 33 | |
| aux-coefficients (Liu et al. [2025])Theory=B3LYP/SVP, Δ-Learning=true, Note=trained on PBE2026.04 | 16 | |
| aux-coefficients (Liu et al. [2025])Theory=SCAN/SVP, Δ-Learning=true, Note=trained on PBE2026.04 | 14 |