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) | 10.653 | 11.613 | 11.640 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 10.653 | 11.613 | 11.640 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.074 | 9.982 | 11.514 | 90.00 | 90.00 | 90.00 | -166215.825 kJ/mol | 4.74% | Download CIF |
| UMA | Pca21 (29) | 11.372 | 11.223 | 11.783 | 90.00 | 90.00 | 90.00 | -967.557 eV | 1.89% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.984 | 10.379 | 11.448 | 90.00 | 90.00 | 90.00 | -969.641 eV | 4.13% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.060 | 10.051 | 11.472 | 90.00 | 90.00 | 90.00 | -166215.801 kJ/mol | 4.68% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.107 | 10.597 | 11.540 | 90.00 | 90.00 | 90.00 | -967.512 eV | 3.87% | 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.