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) | 12.287 | 6.200 | 15.419 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.229 | 6.025 | 15.275 | 90.00 | 90.00 | 90.00 | -788.286 eV | 0.70% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.951 | 6.140 | 15.051 | 90.00 | 90.00 | 90.00 | -85324.823 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pca21 (29) | 12.236 | 6.186 | 15.370 | 90.00 | 90.00 | 90.00 | -784.587 eV | 0.16% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.322 | 5.904 | 15.440 | 90.00 | 90.00 | 90.00 | -788.311 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.805 | 6.217 | 15.016 | 90.00 | 90.00 | 90.00 | -85324.824 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pca21 (29) | 11.924 | 6.277 | 15.271 | 90.00 | 90.00 | 90.00 | -784.582 eV | 0.86% | 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.