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) | 16.593 | 8.156 | 17.054 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 16.170 | 7.957 | 16.477 | 90.00 | 90.00 | 90.00 | -1624.166 eV | 1.40% | Download CIF |
| MACE-OFF | Pca21 (29) | 16.673 | 8.072 | 16.600 | 90.00 | 90.00 | 90.00 | -230552.919 kJ/mol | 0.70% | Download CIF |
| UMA | Pca21 (29) | 16.604 | 8.161 | 17.064 | 90.00 | 90.00 | 90.00 | -1607.487 eV | 0.03% | Download CIF |
| GAFF+MACE Best | Pca21 (29) | 16.593 | 8.156 | 17.054 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 16.652 | 8.200 | 16.503 | 90.00 | 90.00 | 90.00 | -230552.749 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pca21 (29) | 16.758 | 8.256 | 17.159 | 90.00 | 90.00 | 90.00 | -1607.193 eV | 0.47% | 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.