Table 1.
Content and size of the QM7-X dataset.
| Heavy Atoms | Molecules from GDB13 | Stereoisomers | Equilibrium Structures | Total Structures (Equilibrium + Non-Equilibrium) |
|---|---|---|---|---|
| 1 | 1 | 1 | 1 | 101 |
| 2 | 2 | 2 | 2 | 202 |
| 3 | 10 | 10 | 10 | 1,010 |
| 4 | 42 | 45 | 58 | 5,858 |
| 5 | 149 | 193 | 351 | 35,451 |
| 6 | 901 | 1,400 | 3,677 | 371,377 |
| 7 | 5,845 | 11,627 | 37,438 | 3,781,238 |
| Total | 6,950 | 13,278 | 41,537 | 4,195,237 |
The number of molecules from GDB13, stereoisomers (e.g., enantiomers and cis-/trans- diastereomers), (meta-)stable equilibrium structures (including conformational isomers), and the total number of equilibrium and non-equilibrium structures are listed for different numbers of heavy atoms and the entire QM7-X dataset.