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 | P212121 (19) | 5.901 | 7.273 | 17.157 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.868 | 8.849 | 14.816 | 90.00 | 90.00 | 90.00 | -488.039 eV | 5.98% | Download CIF |
| MACE-OFF | P212121 (19) | 5.843 | 6.852 | 17.147 | 90.00 | 90.00 | 90.00 | -67821.730 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 5.908 | 7.280 | 17.177 | 90.00 | 90.00 | 90.00 | -487.664 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.840 | 7.077 | 16.726 | 90.00 | 90.00 | 90.00 | -487.485 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.869 | 6.793 | 17.257 | 90.00 | 90.00 | 90.00 | -67821.769 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.952 | 7.107 | 17.550 | 90.00 | 90.00 | 90.00 | -487.585 eV | 0.91% | 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.