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) | 23.719 | 4.905 | 12.353 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 26.756 | 4.055 | 12.707 | 90.00 | 90.00 | 90.00 | -868.207 eV | 5.50% | Download CIF |
| MACE-OFF | Pca21 (29) | 22.536 | 4.761 | 11.798 | 90.00 | 90.00 | 90.00 | -109483.288 kJ/mol | 2.07% | Download CIF |
| UMA Best | Pca21 (29) | 23.386 | 4.848 | 11.968 | 90.00 | 90.00 | 90.00 | -864.472 eV | 0.95% | Download CIF |
| GAFF+MACE | Pca21 (29) | 26.114 | 4.166 | 12.352 | 90.00 | 90.00 | 90.00 | -868.114 eV | 4.20% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 24.306 | 6.096 | 8.667 | 90.00 | 90.00 | 90.00 | -109483.219 kJ/mol | 9.43% | Download CIF |
| GAFF+UMA | Pca21 (29) | 24.438 | 6.131 | 8.884 | 90.00 | 90.00 | 90.00 | -864.302 eV | 9.35% | 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.