HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pca21 (29) | 13.143 | 8.537 | 12.669 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.965 | 8.272 | 12.066 | 90.00 | 90.00 | 90.00 | -884.962 eV | 1.54% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.910 | 8.348 | 12.255 | 90.00 | 90.00 | 90.00 | -139846.106 kJ/mol | 1.21% | Download CIF |
| UMA Best | Pca21 (29) | 13.089 | 8.482 | 12.628 | 90.00 | 90.00 | 90.00 | -874.267 eV | 0.23% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.952 | 8.278 | 12.060 | 90.00 | 90.00 | 90.00 | -884.961 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.454 | 8.304 | 12.425 | 90.00 | 90.00 | 90.00 | -139845.936 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.841 | 8.415 | 12.779 | 90.00 | 90.00 | 90.00 | -874.317 eV | 0.77% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.