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Update README.md
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SimonEnsemble authored Nov 28, 2023
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Expand Up @@ -32,7 +32,8 @@ open data sets for machine learning pertaining to porous materials.
| COFs (hypothetical) | CH4 deliverable capacity (sim) | yes, hand-crafted features provided. | [Paper](https://doi.org/10.1021/acs.chemmater.8b01425), [Database](https://archive.materialscloud.org/2018.0003/v3) | ca. 70,000 |
| COFs (experimental) | CH4, H2, O2, Xe, Kr, H2S adsorption (sim) | ? | [Paper](https://doi.org/10.1021/acscentsci.0c00988) | ca. 500 |
| MOFs (hypothetical) | H2 adsorption (sim) | yes | [Paper](https://www.sciencedirect.com/science/article/pii/S2666389921001240#bib70) / [Database](https://datahub.hymarc.org/dataset/computational-prediction-of-hydrogen-storage-capacities-in-mofs) | ca. 100K
| MOFs (experimental) | thermal stability, solvent removal stability | yes (RAC & geometric features) | [Paper](https://www.nature.com/articles/s41597-022-01181-0) / [Database](https://zenodo.org/record/5737968#.YjNo6lRlAuU) | ca. 2-3K (extracted from experimental lit)
| MOFs (experimental) | thermal stability, solvent removal stability | yes (RAC & geometric features) | [Paper](https://www.nature.com/articles/s41597-022-01181-0) / [Database](https://zenodo.org/record/5737968#.YjNo6lRlAuU) | ca. 2-3K (extracted from experimental lit)
| MOFs (experimental) | CO2, H2O DFT-calculated adsorption energy | no | [Paper](https://arxiv.org/pdf/2311.00341.pdf), [DataBase](https://open-dac.github.io/) | ca. 8400 MOFs, but 38M DFT calcs |

## labeled nodes for supervised learning

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