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) | 9.828 | 15.890 | 15.880 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 9.757 | 15.881 | 15.928 | 90.00 | 90.00 | 90.00 | -1753.093 eV | 0.18% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.675 | 15.352 | 16.167 | 90.00 | 90.00 | 90.00 | -213006.415 kJ/mol | 1.13% | Download CIF |
| UMA | Pca21 (29) | 9.868 | 16.013 | 16.159 | 90.00 | 90.00 | 90.00 | -1744.427 eV | 0.49% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.521 | 16.332 | 15.858 | 90.00 | 90.00 | 90.00 | -1752.785 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.519 | 16.034 | 15.863 | 90.00 | 90.00 | 90.00 | -213006.340 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.637 | 16.312 | 16.198 | 90.00 | 90.00 | 90.00 | -1744.162 eV | 1.10% | 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.