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) | 11.116 | 11.200 | 15.315 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.105 | 11.206 | 15.322 | 90.00 | 90.00 | 90.00 | -1274.921 eV | 0.03% | Download CIF |
| MACE-OFF | P212121 (19) | 10.792 | 11.094 | 15.253 | 90.00 | 90.00 | 90.00 | -133279.910 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 11.118 | 11.203 | 15.325 | 90.00 | 90.00 | 90.00 | -1269.415 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.876 | 10.896 | 15.833 | 90.00 | 90.00 | 90.00 | -1275.025 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.704 | 10.758 | 15.897 | 90.00 | 90.00 | 90.00 | -133279.798 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.856 | 10.994 | 16.107 | 90.00 | 90.00 | 90.00 | -1269.015 eV | 1.56% | 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.