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) | 21.806 | 4.613 | 12.577 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 22.029 | 4.632 | 12.258 | 90.00 | 90.00 | 90.00 | -876.550 eV | 0.66% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 21.755 | 4.600 | 12.574 | 90.00 | 90.00 | 90.00 | -119423.712 kJ/mol | 0.09% | Download CIF |
| UMA | Pca21 (29) | 21.852 | 4.625 | 12.612 | 90.00 | 90.00 | 90.00 | -872.341 eV | 0.12% | Download CIF |
| GAFF+MACE | Pca21 (29) | 22.115 | 4.648 | 12.195 | 90.00 | 90.00 | 90.00 | -876.555 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.917 | 4.584 | 12.600 | 90.00 | 90.00 | 90.00 | -119423.664 kJ/mol | 0.22% | Download CIF |
| GAFF+UMA | Pca21 (29) | 22.006 | 4.605 | 12.572 | 90.00 | 90.00 | 90.00 | -872.328 eV | 0.19% | 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.