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) | 10.023 | 9.840 | 11.040 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.793 | 9.766 | 10.602 | 90.00 | 90.00 | 90.00 | -737.608 eV | 1.17% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.853 | 10.086 | 10.423 | 90.00 | 90.00 | 90.00 | -81195.996 kJ/mol | 1.63% | Download CIF |
| UMA Best | Pca21 (29) | 10.028 | 9.845 | 11.044 | 90.00 | 90.00 | 90.00 | -732.063 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.846 | 9.807 | 10.471 | 90.00 | 90.00 | 90.00 | -737.600 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.718 | 10.083 | 10.517 | 90.00 | 90.00 | 90.00 | -81195.985 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.029 | 9.655 | 11.258 | 90.00 | 90.00 | 90.00 | -732.073 eV | 0.65% | 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.