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) | 7.269 | 14.466 | 11.852 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 7.546 | 14.454 | 11.851 | 90.00 | 90.00 | 90.00 | -864.314 eV | 0.65% | Download CIF |
| MACE-OFF | Pca21 (29) | 7.188 | 14.318 | 11.627 | 90.00 | 90.00 | 90.00 | -109903.691 kJ/mol | 0.67% | Download CIF |
| UMA Best | Pca21 (29) | 7.272 | 14.484 | 11.850 | 90.00 | 90.00 | 90.00 | -862.782 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 7.388 | 14.913 | 11.877 | 90.00 | 90.00 | 90.00 | -864.300 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 7.211 | 14.519 | 11.344 | 90.00 | 90.00 | 90.00 | -109903.539 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pca21 (29) | 7.371 | 14.699 | 11.524 | 90.00 | 90.00 | 90.00 | -862.597 eV | 0.96% | 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.