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Range of the 11 independent vdW parameter over which the ML/GA optimization were performed.
| Parameters | Atom types | ||||
|---|---|---|---|---|---|
| O | H (-O) | C | H (-C) | ||
| EvdW | Minimum energy depth (εmin) | 3.5 ~ 4.0 | 2.5 ~ 3.0 | 2.2 ~ 2.8 | 3.5 ~ 4.0 |
|
| |||||
| Minimum energy distance (Rmin) | 0.12 ~ 0.15 | 0.001 ~ 0.0015 | 0.4 ~ 0.6 | 0.001 ~ 0.009 | |
|
| |||||
| H reduction factor (λ) | N/A | 0.9 ~ 0.95 | N/A | 0.9 ~ 0.95 | |
|
| |||||
| Energy offset (δ) | 0.05 ~ 8.0 | ||||
