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) | 15.127 | 7.456 | 14.372 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.762 | 7.322 | 13.976 | 90.00 | 90.00 | 90.00 | -1052.155 eV | 1.16% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 15.124 | 7.268 | 14.600 | 90.00 | 90.00 | 90.00 | -195501.389 kJ/mol | 0.69% | Download CIF |
| UMA | Pca21 (29) | 15.373 | 7.572 | 14.602 | 90.00 | 90.00 | 90.00 | -1046.664 eV | 0.80% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.258 | 7.398 | 13.994 | 90.00 | 90.00 | 90.00 | -1051.775 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.738 | 7.427 | 14.675 | 90.00 | 90.00 | 90.00 | -195500.193 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.915 | 7.644 | 14.694 | 90.00 | 90.00 | 90.00 | -1046.587 eV | 1.03% | 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.