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) | 21.103 | 5.906 | 10.972 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 20.421 | 5.738 | 10.633 | 90.00 | 90.00 | 90.00 | -855.021 eV | 1.53% | Download CIF |
| MACE-OFF | Pca21 (29) | 20.065 | 6.018 | 10.909 | 90.00 | 90.00 | 90.00 | -119440.194 kJ/mol | 1.23% | Download CIF |
| UMA Best | Pca21 (29) | 21.109 | 5.909 | 10.979 | 90.00 | 90.00 | 90.00 | -852.090 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 22.014 | 5.296 | 10.913 | 90.00 | 90.00 | 90.00 | -854.762 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 20.446 | 6.185 | 10.534 | 90.00 | 90.00 | 90.00 | -119439.917 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.547 | 5.793 | 11.066 | 90.00 | 90.00 | 90.00 | -851.956 eV | 0.81% | 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.