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| splits | 0.2 | 0.25/1 | 0.25/2 | 0.25/2/4 | 0.25/2/6 |
|---|---|---|---|---|---|
| Benzenea | 1.0 | 4.74 | 8.42 | 14.51 | 18.17 |
| Watera | 1.0 | 4.39 | 8.07 | 12.58 | — |
| Benzeneb | 1.21 | 5.74 | 10.20 | 17.57 | 22.00 |
| Waterb | 2.03 | 8.92 | 16.40 | 25.57 | — |
| Integrator-type | V | R | R | R1(HMR) | R1(HMR) |
Hybrid model Velocity-Verlet (V) 0.2 fs time step.
ANI only with Velocity-Verlet (V) 0.2 fs time step.
