Table 2. Results of the cell parameter extraction procedure on experimental PDF profiles.
Only top-1 successful cell type and metric predictions are reported, referred to the following classifiers: CNN, KNC, RF and XGB. Values in bold indicate correct predictions. We also listed the values of the free unit-cell parameters determined by indexing and structural refinement of the X-ray powder diffraction profile (true unit-cell parameters), those estimated by our procedure, determined by selecting the first candidate solution that fulfils conditions reported in equation (5) (estimated unit-cell parameters) and the position of the selected solution in the list of candidate solutions sorted by the figure of merit (order of solution). For compounds with trigonal symmetry (Bi13S18Br2 and Cs4PbBr6), both the rhombohedral and the hexagonal cell parameters are reported, separated by a slash.
| Chemical formula | Cell metric | Cell type | True unit-cell parameters (Å) | Estimated unit-cell parameters (Å) | Order of solution |
|---|---|---|---|---|---|
| Calibrants | |||||
| Ni | Dim, Trim, Dim, Dim | Tetr, Tric, Hex, Hex | 3.6 | 3.6 | 1 |
| LaB6 | Dim, Dim, Dim, Dim | Tetr, Tetr, Hex, Hex | 4.3 | 4.3 | 1 |
| CeO2 | Dim, Dim, Dim, Dim | Cub, Hex, Hex, Hex | 5.4 | 5.4 | 1 |
| Nanocrystals | |||||
| BiSCl | Trim, Trim, Trim, Trim | Orth, Tricl, Hex, Orth | 7.9 Å, 4.1 Å, 9.2 Å | 10.2 Å, 5.1 Å, 8.2 Å | 22 |
| BiSBr | Trim, Dim, Trim, Trim | Tricl, Hex, Orth, Hex | 8.2 Å, 9.9 Å, 4.1 Å | 8.2 Å, 7.0 Å, 4.1 Å | 1 |
| Bi13S18Br2 | Trim, Dim, Dim, Trim | Tricl, Hex, Hex, Tricl | 9.0 Å, 118° / 15.5 Å, 4.0 Å | 9.0 Å, 118° / No solution | 1 / – |
| Pb4S3I2 | Trim, Trim, Trim, Trim | Tricl, Tricl, Orth, Tricl | 8.2 Å, 15.6, 8.2 Å | 9.7 Å, 14.3 Å, 6.3 Å | 15 |
| Pb4S3Br2 | Trim, Trim, Trim, Trim | Tricl, Tricl, Orth, Orth | 8.2 Å, 14.6 Å, 8.1 Å | 6.0 Å, 13.7 Å, 9.7 Å | 9 |
| Cs4PbBr6 | Trim, Dim, Dim, Trim | Tricl, Rhom, Hex, Tricl | 9.8 Å, 89° / 13.7 Å, 17.3 Å | 9.1 Å, 89° / 12.7 Å, 16.1 Å | 4 / 20 |
| MAPbI3 | Trim, Trim, Trim, Trim | Orth, Orth, Orth, Orth | 8.9 Å, 12.7 Å | 8.9 Å, 11.0 Å | 2 |
| MAPbI3(0.8) +PbI2–MAI–DMSO(0.2) | Trim, Trim, Trim, Trim | Mon, Orth, Orth, Orth | 8.9 Å, 12.7 Å | 8.9 Å, 13.0 Å | 3 |
| MAPbI3(0.6) +PbI2–MAI–DMSO(0.4) | Trim, Trim, Trim, Trim | Mon, Orth, Mon, Mon | 8.9 Å, 12.7 Å | 8.9 Å, 13.0 Å | 6 |
| WO3 | Trim, Dim, Dim, Dim | Tricl, Hex, Hex, Hex | 7.4 Å, 3.8 Å | 7.5 Å, 3.7 Å | 2 |