Table 4 Most important 1D/2D birth–death points for the different datasets (in Angstroms). These values correspond to the porous framework sizes most important for a given adsorption task.
Target property | 1D birth | 1D death | 2D birth | 2D death |
|---|---|---|---|---|
(a) BW dataset | ||||
log(K\(_{H}\)) CO\(_{2}\) | 1 | 4 | 3.3 | 4.1 |
log(K\(_{H}\)) CH\(_{4}\) | 1.6 | 2 | 3.6 | 4.4 |
0.15 bar CO\(_{2}\) | 3.5 | 3.6 | 3.4 | 4 |
16 bar CO\(_{2}\) | 1.7 | 2 | 3.1 | 3.9 |
5.8 bar CH\(_{4}\) | 1.4 | 3 | 3.8 | 4.6 |
65 bar CH\(_{4}\) | 3.6 | 4.3 | 2.3 | 3.2 |
(b) CoREMOF dataset | ||||
log(K\(_{H}\)) CO\(_{2}\) | 0.3 | 1.3 | 2.3 | 3.1 |
log(K\(_{H}\)) CH\(_{4}\) | 0.3 | 1 | 3.6 | 4.4 |
5.8 bar CH\(_{4}\) | 1 | 3.3 | 3.4 | 4 |
65 bar CH\(_{4}\) | 3.9 | 4.8 | 2.4 | 3.2 |
(c) hMOF dataset | ||||
0.01 bar CO\(_{2}\) | 0.02 | 0.7 | 3.2 | 3.5 |
0.05 bar CO\(_{2}\) | 1.1 | 1.6 | 1.6 | 2.1 |
0.1 bar CO\(_{2}\) | 1.1 | 2.7 | 4.4 | 5.5 |
0.5 bar CO\(_{2}\) | 1.3 | 3.5 | 4.7 | 5.8 |
2.5 bar CO\(_{2}\) | 1 | 3.7 | 4 | 5.1 |
