Molecular Dynamics Simulation on MD17 Salicylic Acid (test)
0.035Force MAE (meV/Å)MLFF
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| MLFFTimestep=0.5 fs2026.01 | 0.035 | — | — | |
| Hamiltonian Flow MapTimestep=1 fs2026.01 | 0.039 | — | — | |
| Hamiltonian Flow MapTimestep=3 fs2026.01 | 0.042 | — | — | |
| Hamiltonian Flow MapTimestep=5 fs2026.01 | 0.051 | — | — | |
| Hamiltonian Flow MapTimestep=7 fs2026.01 | 0.052 | — | — | |
| Hamiltonian Flow MapTimestep=9 fs2026.01 | 0.058 | — | — | |
| ET-OREOFine-tuning samples=9,500, Pre-trained=true2023.08 | 0.9 | 3,000 | — | |
| NequIP2023.08 | 1.6 | 3,000 | — | |
| ET-OREFine-tuning samples=9,500, Pre-trained=true2023.08 | 2.5 | 9,458 | — | |
| GemNet-T2023.08 | 4 | 2,510 | — | |
| GemNet-dT2023.08 | 4 | 94,109 | — | |
| TorchMDNetFine-tuning samples=9,5002023.08 | 4.7 | 6,069 | — | |
| DimeNet2023.08 | 9.6 | 82 | — |