| System | Number of structures | Method | Citation |
|---|---|---|---|
| Methane | 578,731 | MN15/6-31G** |  |
| Dodecane | 35,496 | MN15/6-31G** |  |
| CL-20 | 9,438 | PBE-D3 |  |
| System | Software | Citation |
|---|---|---|
| Dodecane | DeePMD-kit v1.2 | |
| System | Software | Citation |
|---|---|---|
| Dodecane | DP-GEN v0.8 | |
| CL-20 | DP-GEN v0.8 | |
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NN PES for reactions.
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