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) | 25.664 | 3.964 | 11.546 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 25.490 | 3.904 | 11.574 | 90.00 | 90.00 | 90.00 | -844.591 eV | 0.41% | Download CIF |
| MACE-OFF | Pca21 (29) | 25.005 | 3.931 | 11.424 | 90.00 | 90.00 | 90.00 | -94958.167 kJ/mol | 0.74% | Download CIF |
| UMA Best | Pca21 (29) | 25.676 | 3.965 | 11.554 | 90.00 | 90.00 | 90.00 | -842.266 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 25.420 | 3.919 | 11.477 | 90.00 | 90.00 | 90.00 | -844.484 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 25.014 | 4.010 | 11.162 | 90.00 | 90.00 | 90.00 | -94958.137 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pca21 (29) | 25.609 | 4.091 | 11.257 | 90.00 | 90.00 | 90.00 | -842.176 eV | 0.99% | 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.