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Updated README
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shenoynikhil committed Oct 5, 2023
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Expand Up @@ -38,12 +38,12 @@ We provide support for the following publicly available QM Datasets.
| [GEOM](https://www.nature.com/articles/s41597-022-01288-4) | 450,000 | 37,000,000 | 82 | No | 18 | GFN2-xTB | No |
| [Molecule3D](https://arxiv.org/abs/2110.01717) | 3,899,647 | 3,899,647 | 1 | No | 5 | B3LYP/6-31G* | No |
| [NablaDFT](https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP03966D) | 1,000,000 | 5,000,000 | 5 | No | 6 | ωB97X-D/def2-SVP | |
| [QMugs](https://www.nature.com/articles/s41597-022-01390-7) | 665,000 | 2,000,000 | 3 | No | 10 | GFN2-xTB, ωB97X-D/def2-SVP | |
| [QMugs](https://www.nature.com/articles/s41597-022-01390-7) | 665,000 | 2,000,000 | 3 | No | 10 | GFN2-xTB, ωB97X-D/def2-SVP | No |
| [Spice](https://arxiv.org/abs/2209.10702) | 19,238 | 1,132,808 | 59 | Yes | 15 | ωB97M-D3(BJ)/def2-TZVPPD | Yes |
| [ANI](https://pubs.rsc.org/en/content/articlelanding/2017/SC/C6SC05720A) | 57,462 | 20,000,000 | 348 | No | 4 | ωB97x:6-31G(d) | Yes |
| [tmQM](https://pubs.acs.org/doi/10.1021/acs.jcim.0c01041) | 86,665 | | | No | | TPSSh-D3BJ/def2-SVP | |
| [DES370K](https://www.nature.com/articles/s41597-021-00833-x) | 3,700 | 370,000 | 100 | No | 20 | CCSD(T) | |
| [DES5M](https://www.nature.com/articles/s41597-021-00833-x) | 3,700 | 5,000,000 | 1351 | No | 20 | SNS-MP2 | |
| [DES370K](https://www.nature.com/articles/s41597-021-00833-x) | 3,700 | 370,000 | 100 | No | 20 | CCSD(T) | Yes |
| [DES5M](https://www.nature.com/articles/s41597-021-00833-x) | 3,700 | 5,000,000 | 1351 | No | 20 | SNS-MP2 | Yes |
| [OrbNet Denali](https://arxiv.org/abs/2107.00299) | 212,905 | 2,300,000 | 11 | No | 16 | GFN1-xTB | Yes |
| [SN2RXN](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00181) | 39 | 452709 | 11,600 | Yes | 6 | DSD-BLYP-D3(BJ)/def2-TZVP | |
| [QM7X](https://www.nature.com/articles/s41597-021-00812-2) | 6,950 | 4,195,237 | 603 | Yes | 7 | PBE0+MBD | Yes |

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