Molecular Dynamics Simulation on MD17 Ethanol (test)
0.073Force MAE (meV/Å)MLFF
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| MLFFTimestep=0.5 fs2026.01 | 0.073 | — | — | |
| Hamiltonian Flow MapTimestep=1 fs2026.01 | 0.076 | — | — | |
| Hamiltonian Flow MapTimestep=3 fs2026.01 | 0.083 | — | — | |
| Hamiltonian Flow MapTimestep=7 fs2026.01 | 0.089 | — | — | |
| Hamiltonian Flow MapTimestep=5 fs2026.01 | 0.093 | — | — | |
| Hamiltonian Flow MapTimestep=9 fs2026.01 | 0.115 | — | — | |
| ET-OREOFine-tuning samples=9,500, Pre-trained=true2023.08 | 1 | 3,000 | — | |
| NequIP2023.08 | 1.3 | 3,000 | — | |
| GemNet-dT2023.08 | 1.7 | 3,000 | — | |
| GemNet-T2023.08 | 2.1 | 16,998 | — | |
| ET-OREFine-tuning samples=9,500, Pre-trained=true2023.08 | 3.1 | 3,000 | — | |
| DimeNet2023.08 | 4.2 | 2,610 | — | |
| TorchMDNetFine-tuning samples=9,5002023.08 | 5.6 | 12,134 | — |