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) | 13.162 | 9.908 | 31.748 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.855 | 9.821 | 31.011 | 90.00 | 90.00 | 90.00 | -2872.957 eV | 0.92% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.879 | 9.856 | 31.227 | 90.00 | 90.00 | 90.00 | -300432.504 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pca21 (29) | 13.165 | 9.911 | 31.755 | 90.00 | 90.00 | 90.00 | -2862.168 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.837 | 9.834 | 30.997 | 90.00 | 90.00 | 90.00 | -2872.996 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.934 | 9.804 | 31.153 | 90.00 | 90.00 | 90.00 | -300432.440 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.463 | 9.779 | 31.769 | 90.00 | 90.00 | 90.00 | -2861.977 eV | 0.61% | 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.