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) | 12.105 | 14.630 | 10.007 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.171 | 13.844 | 10.067 | 90.00 | 90.00 | 90.00 | -1193.870 eV | 1.09% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.795 | 14.357 | 9.637 | 90.00 | 90.00 | 90.00 | -145290.842 kJ/mol | 1.35% | Download CIF |
| UMA Best | Pca21 (29) | 12.108 | 14.635 | 10.008 | 90.00 | 90.00 | 90.00 | -1187.975 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.230 | 13.800 | 10.030 | 90.00 | 90.00 | 90.00 | -1193.875 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.913 | 14.548 | 9.552 | 90.00 | 90.00 | 90.00 | -145290.637 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pca21 (29) | 11.948 | 15.081 | 9.898 | 90.00 | 90.00 | 90.00 | -1187.692 eV | 0.91% | 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.