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) | 15.097 | 4.850 | 19.747 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.865 | 4.617 | 18.954 | 90.00 | 90.00 | 90.00 | -999.721 eV | 2.32% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.820 | 4.780 | 19.536 | 90.00 | 90.00 | 90.00 | -122658.448 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pca21 (29) | 15.139 | 4.861 | 19.789 | 90.00 | 90.00 | 90.00 | -997.034 eV | 0.12% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.890 | 4.611 | 18.934 | 90.00 | 90.00 | 90.00 | -999.728 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.804 | 4.770 | 19.669 | 90.00 | 90.00 | 90.00 | -122658.428 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.184 | 4.844 | 19.905 | 90.00 | 90.00 | 90.00 | -996.995 eV | 0.25% | 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.