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) | 9.797 | 5.247 | 17.847 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.722 | 5.492 | 14.711 | 90.00 | 90.00 | 90.00 | -573.547 eV | 6.98% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.907 | 5.073 | 17.276 | 90.00 | 90.00 | 90.00 | -109105.186 kJ/mol | 1.27% | Download CIF |
| UMA Best | Pca21 (29) | 10.009 | 5.375 | 18.089 | 90.00 | 90.00 | 90.00 | -571.949 eV | 0.99% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.648 | 5.490 | 14.779 | 90.00 | 90.00 | 90.00 | -573.544 eV | 6.79% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.158 | 5.066 | 16.826 | 90.00 | 90.00 | 90.00 | -109105.194 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.483 | 5.462 | 17.004 | 90.00 | 90.00 | 90.00 | -571.915 eV | 2.64% | 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.