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) | 30.532 | 3.927 | 11.615 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 29.902 | 3.886 | 11.366 | 90.00 | 90.00 | 90.00 | -936.248 eV | 0.88% | Download CIF |
| MACE-OFF | Pca21 (29) | 30.009 | 3.760 | 11.569 | 90.00 | 90.00 | 90.00 | -114187.803 kJ/mol | 1.06% | Download CIF |
| UMA Best | Pca21 (29) | 30.543 | 3.928 | 11.625 | 90.00 | 90.00 | 90.00 | -932.323 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 28.960 | 3.950 | 11.403 | 90.00 | 90.00 | 90.00 | -936.200 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 29.291 | 3.846 | 11.563 | 90.00 | 90.00 | 90.00 | -114187.797 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pca21 (29) | 29.828 | 3.954 | 11.770 | 90.00 | 90.00 | 90.00 | -932.146 eV | 0.72% | 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.