From ee19191cc5c25f6df76ef1c6184bbb79dff43b23 Mon Sep 17 00:00:00 2001 From: Nikhil Shenoy Date: Thu, 5 Oct 2023 19:18:43 +0000 Subject: [PATCH] Updated README --- README.md | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/README.md b/README.md index 5ac528b..ac969a2 100644 --- a/README.md +++ b/README.md @@ -33,16 +33,16 @@ pytest We provide support for the following publicly available QM Datasets. -| Dataset | Description | # Molecules | # Conformers | Average Conformers per Molecule | Force Labels | Atom Types | QM Level of Theory | -| --- | --- | --- | --- | --- | --- | --- | --- | -| [GEOM](https://www.nature.com/articles/s41597-022-01288-4) | | 450,000 | 37,000,000 | 82 | No | 18 | GFN2-xTB | -| [Molecule3D](https://arxiv.org/abs/2110.01717) | | 3,899,647 | 3,899,647 | 1 | No | 5 | B3LYP/6-31G* | -| [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 | -| [Spice](https://arxiv.org/abs/2209.10702) | | 19,238 | 1,132,808 | 59 | Yes | 15 | ωB97M-D3(BJ)/def2-TZVPPD | -| [ANI](https://pubs.rsc.org/en/content/articlelanding/2017/SC/C6SC05720A) | | 57,462 | 348 | 20,000,000 | No | 4 | ωB97x:6-31G(d) | -| [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 | -| [OrbNet Denali](https://arxiv.org/abs/2107.00299) | | 212,905 | 2,300,000 | 11 | No | 16 | GFN1-xTB -| [SN2RXN](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00181) | Probes chemical reactions of methyl halides with halide anions of the kind $X^- + H_3C-Y \to X-CH_3 + Y^{-1}$| 39 | 452709 | 11,600 | Yes | 6 | DSD-BLYP-D3(BJ)/def2-TZVP | +| Dataset | # Molecules | # Conformers | Average Conformers per Molecule | Force Labels | Atom Types | QM Level of Theory | +| --- | --- | --- | --- | --- | --- | --- | +| [GEOM](https://www.nature.com/articles/s41597-022-01288-4) | 450,000 | 37,000,000 | 82 | No | 18 | GFN2-xTB | +| [Molecule3D](https://arxiv.org/abs/2110.01717) | 3,899,647 | 3,899,647 | 1 | No | 5 | B3LYP/6-31G* | +| [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 | +| [Spice](https://arxiv.org/abs/2209.10702) | 19,238 | 1,132,808 | 59 | Yes | 15 | ωB97M-D3(BJ)/def2-TZVPPD | +| [ANI](https://pubs.rsc.org/en/content/articlelanding/2017/SC/C6SC05720A) | 57,462 | 20,000,000 | 348 | No | 4 | ωB97x:6-31G(d) | +| [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 | +| [OrbNet Denali](https://arxiv.org/abs/2107.00299) | 212,905 | 2,300,000 | 11 | No | 16 | GFN1-xTB +| [SN2RXN](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00181) | 39 | 452709 | 11,600 | Yes | 6 | DSD-BLYP-D3(BJ)/def2-TZVP |