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Table 1
Structures, temperatures (T, in K), and time interval between snapshots extraction for refinement (f, in fs) and total number of structures (N) included in the training set to construct the neural network potential.
| System | T | f | N |
|---|---|---|---|
| 30 CO | 20 | 100 | 200 |
| 30 CO | 1000 | 100 | 200 |
| 40 CO | 20 | 200 | 100 |
| 40 CO | 1000 | 200 | 100 |
| H2 (50 K)–10 CO | 100 | 25 | 7251 |
| H2 (300 K)–10 CO | 100 | 25 | 12493 |
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