This benchmark measures the speed of running molecular dynamics (MD) simulations on tacrolimus (126 atoms) through ASE with a 1 fs timestep at 300 K for 50 steps. All calculations were run on A10G GPUs through Modal. See all speed results.
| Name | ||
|---|---|---|
| AIMNet2 (ΟB97M-D3, new) | 0.02 | 4.67 |
| AIMNet2-NSE | 0.02 | 4.52 |
| OrbMol (Orb-v3 Conservative OMol) | 0.03 | 2.51 |
| MACE-Osaka24-medium | 0.03 | 2.47 |
| MACE-Osaka24-small | 0.09 | 0.93 |
| OMol25's eSEN Conserving Small | 0.10 | 0.85 |
| MACE-Osaka24-large | 0.11 | 0.78 |
| UMA Small 1.1 (OMol task) | 0.12 | 0.71 |
| MACE-MP-0b2(Large)-D3BJ | 0.13 | 0.68 |
| eSEN-OAM | 0.41 | 0.21 |
| UMA Medium 1.1 (OMol task) | 0.55 | 0.16 |