open data sets for machine learning pertaining to porous materials.
- MOF = metal-organic framework
- COF = covalent organic framework
- MOFs: CoRE MOFs (Paper, Database), CSD MOF Subset (Paper, Database), CSD MOF Collection (Paper, Database)
- COFs: CURATED COFs (Paper, Database), CoRE COFs (Paper, Database)
- zeolites: IZA database (Database)
- MOFs: B&W (Paper, Database), ToBaCCo (Paper, Database, Code), hMOFs (Paper, Database), Anderson et al. (Paper, Database), MOF-5 analogues (Paper, Database), PORMAKE (Paper, Code)
- COFs: Mercado et al. (Paper, Database), Haranczyk's 3D COF database (Paper, Database)
| material class | target y | features x provided? | Reference | size of data set |
|---|---|---|---|---|
| MOFs (hypothetical) | CO2, N2 adsorption (sim) | yes | Paper, Database | ca. 325,000 |
| MOFs (experimental and hypothetical) | Band gaps, density of states, charge densities (sim) | yes | Paper, Database | ca. 18,000 |
| MOFs (experimental) | Color (exp) | yes | Paper, Database | ? |
| COFs (hypothetical) | CH4 deliverable capacity (sim) | yes, hand-crafted features provided. | Paper, Database | ca. 70,000 |
| COFs (experimental) | CH4, H2, O2, Xe, Kr, H2S adsorption (sim) | ? | Paper | ca. 500 |
| MOFs (hypothetical) | H2 adsorption (sim) | yes | Paper / Database | ca. 100K |
| MOFs (experimental) | thermal stability, solvent removal stability | yes (RAC & geometric features) | Paper / Database | ca. 2-3K (extracted from experimental lit) |
| MOFs (experimental) | CO2, H2O DFT-calculated adsorption energy | no | Paper, DataBase | ca. 8400 MOFs, but 38M DFT calcs |
| material class | target y | Reference | size of data set (# materials) |
|---|---|---|---|
| MOFs (experimental) | DDEC6 charges on atoms (sim) | Paper, Database | ca. 3,000 |
| MOFs (experimental and hypothetical) | DDEC6/CM5/Bader charges on atoms (sim) | Paper, Database | ca. 18,000 (DDEC6/CM5), ca. 5,000 (Bader) |
| MOFs (experimental and hypothetical) | Effective bond orders on atoms (sim) | Paper, Database | ca. 18,000 |
| MOFs (experimental) | Formal oxidation states on atoms (exp) | Paper, Database | ca. 49,000 |
see matminer here. pointed out by Jack Evans.
here is a list of open-source codes for building your own crystal structure models.
| name of code | link to code | link to associated paper |
|---|---|---|
tobacco |
link | link |
pormake |
link | link |
ToBasCCo |
link | link |
Zeo++ |
link | link |
stk |
link | link |
PoreMatMod.jl (only modifies) |
link | link |
pyCOFBuilder |
link | link |