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update readme with all interaction datasets
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mcneela committed Mar 8, 2024
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Expand Up @@ -78,15 +78,15 @@ We provide support for the following publicly available QM Potential Energy Data

# Interaction energy

| Dataset | # Molecules | # Conformers | Average Conformers per Molecule | Force Labels | Atom Types | QM Level of Theory | Off-Equilibrium Conformations|
| --- | --- | --- | --- | --- | --- | --- | --- |
| [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 |

We also provide support for the following publicly available QM Noncovalent Interaction Energy Datasets.

| Dataset |
| --- |
| [DES370K](https://www.nature.com/articles/s41597-021-00833-x) |
| [DES5M](https://www.nature.com/articles/s41597-021-00833-x) |
| [Metcalf](https://pubs.aip.org/aip/jcp/article/152/7/074103/1059677/Approaches-for-machine-learning-intermolecular) |
| [DESS66](https://www.nature.com/articles/s41597-021-00833-x) |
| [DESS66x8](https://www.nature.com/articles/s41597-021-00833-x) |
| [Splinter](https://www.nature.com/articles/s41597-023-02443-1) |
| [X40](https://pubs.acs.org/doi/10.1021/ct300647k) |
| [L7](https://pubs.acs.org/doi/10.1021/ct400036b) |

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