Big data sets.
In order to produce data for training our ML algorithm we performed High-Throughput GCMC simulations in the CoRE-MOF
and CoRE-COF [1] data bases for many different gases in various thermodynamic conditions (H2, CH4,
CO2, H2S, N2, H2O). References
[1] CoRE (Computation-Ready, Experimental MOFs: Chem. Mater. 2014, 26, 21, 6185-6192).