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) | 13.323 | 7.000 | 9.347 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 13.591 | 7.116 | 8.904 | 90.00 | 90.00 | 90.00 | -555.625 eV | 1.40% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 13.362 | 7.210 | 9.269 | 90.00 | 90.00 | 90.00 | -104039.661 kJ/mol | 0.69% | Download CIF |
| UMA | Pca21 (29) | 13.641 | 7.136 | 9.577 | 90.00 | 90.00 | 90.00 | -551.879 eV | 1.13% | Download CIF |
| GAFF+MACE | Pca21 (29) | 13.886 | 7.299 | 9.642 | 90.00 | 90.00 | 90.00 | -554.696 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.845 | 7.266 | 8.287 | 90.00 | 90.00 | 90.00 | -104038.945 kJ/mol | 4.43% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.332 | 7.413 | 8.611 | 90.00 | 90.00 | 90.00 | -550.762 eV | 4.81% | 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.