Overview of Datasets¶
We provide support for the following publicly available QM Datasets.
| Dataset | # Molecules | # Conformers | Average Conformers per Molecule | Force Labels | Atom Types | QM Level of Theory | Off-Equilibrium Conformations |
|---|---|---|---|---|---|---|---|
| GEOM | 450,000 | 37,000,000 | 82 | No | 18 | GFN2-xTB | No |
| Molecule3D | 3,899,647 | 3,899,647 | 1 | No | 5 | B3LYP/6-31G* | No |
| NablaDFT | 1,000,000 | 5,000,000 | 5 | No | 6 | ωB97X-D/def2-SVP | |
| QMugs | 665,000 | 2,000,000 | 3 | No | 10 | GFN2-xTB, ωB97X-D/def2-SVP | No |
| Spice | 19,238 | 1,132,808 | 59 | Yes | 15 | ωB97M-D3(BJ)/def2-TZVPPD | Yes |
| ANI | 57,462 | 20,000,000 | 348 | No | 4 | ωB97x:6-31G(d) | Yes |
| tmQM | 86,665 | No | TPSSh-D3BJ/def2-SVP | ||||
| DES370K | 3,700 | 370,000 | 100 | No | 20 | CCSD(T) | Yes |
| DES5M | 3,700 | 5,000,000 | 1351 | No | 20 | SNS-MP2 | Yes |
| OrbNet Denali | 212,905 | 2,300,000 | 11 | No | 16 | GFN1-xTB | Yes |
| SN2RXN | 39 | 452709 | 11,600 | Yes | 6 | DSD-BLYP-D3(BJ)/def2-TZVP | |
| QM7X | 6,950 | 4,195,237 | 603 | Yes | 7 | PBE0+MBD | Yes |