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) | 14.650 | 14.622 | 7.623 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.438 | 14.379 | 7.438 | 90.00 | 90.00 | 90.00 | -1098.481 eV | 0.92% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.325 | 14.350 | 7.508 | 90.00 | 90.00 | 90.00 | -110626.302 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pca21 (29) | 14.640 | 14.621 | 7.619 | 90.00 | 90.00 | 90.00 | -1093.362 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.400 | 14.482 | 7.421 | 90.00 | 90.00 | 90.00 | -1098.386 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.086 | 14.353 | 7.575 | 90.00 | 90.00 | 90.00 | -110626.304 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.130 | 14.619 | 7.712 | 90.00 | 90.00 | 90.00 | -1093.318 eV | 0.79% | 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.