The reaction_database repository includes a collection of reaction datasets. For each dataset, a folder datais provided.
Each dataset has a fullDataset folder containing the complete dataset, and, where applicable, additional directories for any split strategies not directly supported by the ChemTorch framework.
| name | data points | original literature (DOI) | level of theory | type of reaction | unit | coordinates (r/TS/p) | reverse reactions | data storage |
|---|---|---|---|---|---|---|---|---|
| rdb7 | 11,926 | 10.1038/s41597-022-01529-6 | CCSD(T)-F12/cc-pVDZ-F12 | multiple | kcal/mol | (y/y/y) | yes | zenodo |
| rgd1 | 176,898 | 10.1038/s41597-023-02043-z | B3LYP-D3/TZVP | multiple | kcal/mol | (y/y/y) | no | Figshare |
| e2 | 1,264 | 10.1088/2632-2153/aba822 | DF-LCCSD/cc-pVTZ | E2 reactions | kcal/mol | (y/y/n) | no | Materialscloud |
| sn2 | 2,361 | 10.1088/2632-2153/aba822 | DF-LCCSD/cc-pVTZ | Sn2 reactions | kcal/mol | (y/y/n) | no | Materialscloud |