SCF iteration reduction on MD22 In-distribution
40Relative Iteration Reduction (1 - RIC)QHFlow (Kim et al. [2026])
Evaluation results
| Method | Links | |
|---|---|---|
| QHFlow (Kim et al. [2026])Theory=B3LYP/SVP, Δ-Learning=true, Note=Evaluated on MD222026.04 | 40 | |
| QHNet (Zhang et al. [2024])Theory=B3LYP/SVP, Δ-Learning=true, Note=Trained on MD22 and QH9 datasets, and evaluated on MD22, Self-consistency tuning=true2026.04 | 34 | |
| QHNet (Kim et al. [2026])Theory=B3LYP/SVP, Note=Evaluated on MD22, Self-consistency tuning=true2026.04 | 33 |