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) | 7.631 | 9.517 | 12.410 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 7.487 | 9.397 | 12.262 | 90.00 | 90.00 | 90.00 | -577.925 eV | 0.72% | Download CIF |
| MACE-OFF | Pca21 (29) | 7.408 | 9.266 | 12.308 | 90.00 | 90.00 | 90.00 | -82018.300 kJ/mol | 1.06% | Download CIF |
| UMA Best | Pca21 (29) | 7.631 | 9.524 | 12.416 | 90.00 | 90.00 | 90.00 | -575.304 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 7.322 | 9.494 | 12.203 | 90.00 | 90.00 | 90.00 | -577.927 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 7.287 | 9.375 | 12.296 | 90.00 | 90.00 | 90.00 | -82018.324 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pca21 (29) | 7.588 | 9.817 | 12.150 | 90.00 | 90.00 | 90.00 | -575.174 eV | 0.97% | 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.