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SimonEnsemble authored Sep 20, 2021
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Expand Up @@ -41,3 +41,7 @@ open data sets for machine learning pertaining to porous materials.
| MOFs (experimental and hypothetical) | DDEC6/CM5/Bader charges on atoms (sim) | [Paper](https://doi.org/10.1016/j.matt.2021.02.015), [Database](https://github.com/arosen93/QMOF) | ca. 18,000 (DDEC6/CM5), ca. 5,000 (Bader) |
| MOFs (experimental and hypothetical) | Effective bond orders on atoms (sim) | [Paper](https://doi.org/10.1016/j.matt.2021.02.015), [Database](https://github.com/arosen93/QMOF) | ca. 18,000 |
| MOFs (experimental) | Formal oxidation states on atoms (exp) | [Paper](https://chemrxiv.org/articles/preprint/Using_Collective_Knowledge_to_Assign_Oxidation_States/11604129/1), [Database](https://doi.org/10.24435/materialscloud:dq-ey) | ca. 49,000 |

# other data sets, pertaining to materials, for machine learning

see `matminer` [here](https://hackingmaterials.lbl.gov/matminer/dataset_summary.html). pointed out by [Jack Evans](https://twitter.com/jackevansADL/status/1439730395570851841).

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