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 | Pbca (61) | 9.684 | 26.860 | 12.587 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.533 | 25.952 | 12.077 | 90.00 | 90.00 | 90.00 | -1981.847 eV | 1.50% | Download CIF |
| MACE-OFF | Pbca (61) | 9.846 | 25.970 | 12.198 | 90.00 | 90.00 | 90.00 | -368486.667 kJ/mol | 1.35% | Download CIF |
| UMA Best | Pbca (61) | 9.792 | 27.056 | 12.745 | 90.00 | 90.00 | 90.00 | -1970.395 eV | 0.52% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.356 | 24.237 | 11.868 | 90.00 | 90.00 | 90.00 | -1983.391 eV | 3.74% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.766 | 26.200 | 12.157 | 90.00 | 90.00 | 90.00 | -368486.569 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.910 | 27.056 | 12.645 | 90.00 | 90.00 | 90.00 | -1970.055 eV | 0.59% | 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.