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) | 13.323 | 7.000 | 9.347 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 13.591 | 7.115 | 8.904 | 90.00 | 90.00 | 90.00 | -555.625 eV | 1.40% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 13.366 | 7.209 | 9.266 | 90.00 | 90.00 | 90.00 | -104039.660 kJ/mol | 0.70% | Download CIF |
| UMA | Pca21 (29) | 13.642 | 7.135 | 9.577 | 90.00 | 90.00 | 90.00 | -551.879 eV | 1.13% | Download CIF |
| GAFF+MACE | Pca21 (29) | 13.883 | 7.301 | 9.642 | 90.00 | 90.00 | 90.00 | -554.696 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.840 | 7.264 | 8.292 | 90.00 | 90.00 | 90.00 | -104038.948 kJ/mol | 4.41% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.325 | 7.412 | 8.615 | 90.00 | 90.00 | 90.00 | -550.763 eV | 4.79% | 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.