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) | 10.941 | 11.701 | 12.317 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.118 | 11.258 | 12.302 | 90.00 | 90.00 | 90.00 | -1087.930 eV | 0.92% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.898 | 11.517 | 12.026 | 90.00 | 90.00 | 90.00 | -140445.398 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pca21 (29) | 10.964 | 11.717 | 12.344 | 90.00 | 90.00 | 90.00 | -1084.130 eV | 0.10% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.249 | 11.271 | 12.463 | 90.00 | 90.00 | 90.00 | -1087.490 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.938 | 11.491 | 12.236 | 90.00 | 90.00 | 90.00 | -140444.897 kJ/mol | 0.41% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.828 | 11.717 | 13.695 | 90.00 | 90.00 | 90.00 | -1082.962 eV | 2.06% | 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.