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) | 11.108 | 7.405 | 12.581 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.487 | 7.538 | 13.390 | 90.00 | 90.00 | 90.00 | -680.201 eV | 3.81% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.014 | 7.338 | 12.526 | 90.00 | 90.00 | 90.00 | -102705.593 kJ/mol | 0.36% | Download CIF |
| UMA Best | Pca21 (29) | 11.168 | 7.422 | 12.639 | 90.00 | 90.00 | 90.00 | -676.526 eV | 0.21% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.295 | 7.631 | 13.574 | 90.00 | 90.00 | 90.00 | -680.307 eV | 4.55% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.861 | 7.380 | 12.823 | 90.00 | 90.00 | 90.00 | -102705.589 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.996 | 7.438 | 12.858 | 90.00 | 90.00 | 90.00 | -676.509 eV | 0.61% | 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.