Molecular Dynamics Simulation on MD17 Naphthalene (test)
0.043Force MAE (meV/Å)MLFF
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| MLFFTimestep=0.5 fs2026.01 | 0.043 | — | — | |
| Hamiltonian Flow MapTimestep=1 fs2026.01 | 0.047 | — | — | |
| Hamiltonian Flow MapTimestep=5 fs2026.01 | 0.051 | — | — | |
| Hamiltonian Flow MapTimestep=7 fs2026.01 | 0.052 | — | — | |
| Hamiltonian Flow MapTimestep=3 fs2026.01 | 0.053 | — | — | |
| Hamiltonian Flow MapTimestep=9 fs2026.01 | 0.063 | — | — | |
| ET-OREOFine-tuning samples=9,500, Pre-trained=true2023.08 | 0.9 | 3,000 | — | |
| NequIP2023.08 | 1.1 | 3,000 | — | |
| GemNet-T2023.08 | 1.5 | 7,382 | — | |
| GemNet-dT2023.08 | 1.9 | 2,624 | — | |
| ET-OREFine-tuning samples=9,500, Pre-trained=true2023.08 | 2 | 259 | — | |
| TorchMDNetFine-tuning samples=9,5002023.08 | 3.3 | 5,020 | — | |
| DimeNet2023.08 | 5.7 | 8,568 | — |