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) | 12.126 | 15.149 | 7.269 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.670 | 15.230 | 7.414 | 90.00 | 90.00 | 90.00 | -896.548 eV | 1.05% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.941 | 15.054 | 7.056 | 90.00 | 90.00 | 90.00 | -99264.406 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pca21 (29) | 11.996 | 15.089 | 7.214 | 90.00 | 90.00 | 90.00 | -894.855 eV | 0.37% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.733 | 15.204 | 7.401 | 90.00 | 90.00 | 90.00 | -896.429 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.909 | 15.084 | 6.997 | 90.00 | 90.00 | 90.00 | -99264.311 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.035 | 15.239 | 7.123 | 90.00 | 90.00 | 90.00 | -894.621 eV | 0.56% | 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.