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) | 13.401 | 11.024 | 20.021 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.889 | 10.950 | 19.858 | 90.00 | 90.00 | 90.00 | -1833.252 eV | 0.88% | Download CIF |
| MACE-OFF | Pca21 (29) | 13.243 | 10.862 | 19.426 | 90.00 | 90.00 | 90.00 | -217889.170 kJ/mol | 0.94% | Download CIF |
| UMA Best | Pca21 (29) | 13.400 | 11.014 | 19.957 | 90.00 | 90.00 | 90.00 | -1826.853 eV | 0.07% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.873 | 10.966 | 19.847 | 90.00 | 90.00 | 90.00 | -1833.222 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 13.064 | 10.923 | 19.524 | 90.00 | 90.00 | 90.00 | -217889.189 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.179 | 11.054 | 19.869 | 90.00 | 90.00 | 90.00 | -1826.784 eV | 0.45% | 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.