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) | 13.854 | 4.851 | 18.671 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 13.500 | 4.839 | 18.337 | 90.00 | 90.00 | 90.00 | -842.038 eV | 0.76% | Download CIF |
| MACE-OFF | Pca21 (29) | 13.628 | 4.800 | 18.486 | 90.00 | 90.00 | 90.00 | -103617.874 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pca21 (29) | 13.897 | 4.824 | 18.691 | 90.00 | 90.00 | 90.00 | -840.053 eV | 0.16% | Download CIF |
| GAFF+MACE | Pca21 (29) | 13.355 | 4.856 | 18.371 | 90.00 | 90.00 | 90.00 | -842.030 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 13.415 | 4.818 | 18.528 | 90.00 | 90.00 | 90.00 | -103617.875 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.751 | 4.829 | 18.790 | 90.00 | 90.00 | 90.00 | -840.055 eV | 0.30% | 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.