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) | 26.873 | 6.082 | 7.850 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 26.691 | 5.946 | 7.842 | 90.00 | 90.00 | 90.00 | -862.234 eV | 0.50% | Download CIF |
| MACE-OFF | Pca21 (29) | 26.269 | 6.039 | 7.576 | 90.00 | 90.00 | 90.00 | -107193.154 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pca21 (29) | 26.988 | 6.077 | 7.847 | 90.00 | 90.00 | 90.00 | -858.050 eV | 0.09% | Download CIF |
| GAFF+MACE | Pca21 (29) | 26.657 | 5.940 | 7.880 | 90.00 | 90.00 | 90.00 | -862.138 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 26.382 | 6.009 | 7.536 | 90.00 | 90.00 | 90.00 | -107193.140 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pca21 (29) | 27.022 | 6.059 | 7.792 | 90.00 | 90.00 | 90.00 | -857.964 eV | 0.28% | 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.