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) | 9.246 | 19.018 | 9.757 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.046 | 18.486 | 9.596 | 90.00 | 90.00 | 90.00 | -1047.009 eV | 1.10% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.235 | 18.269 | 9.679 | 90.00 | 90.00 | 90.00 | -200631.033 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pca21 (29) | 9.325 | 19.150 | 9.844 | 90.00 | 90.00 | 90.00 | -1040.602 eV | 0.41% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.852 | 18.705 | 9.572 | 90.00 | 90.00 | 90.00 | -1047.008 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.275 | 18.141 | 9.706 | 90.00 | 90.00 | 90.00 | -200631.027 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.137 | 19.722 | 9.725 | 90.00 | 90.00 | 90.00 | -1040.404 eV | 0.87% | 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.