From b193bfc3682411e252b3ce71effaaf2a677ad290 Mon Sep 17 00:00:00 2001 From: Cory Simon Date: Tue, 28 Nov 2023 07:45:08 -0800 Subject: [PATCH] Update README.md --- README.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 245b6b1..cbddeb2 100644 --- a/README.md +++ b/README.md @@ -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