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 | Cmcm (63) | 9.424 | 7.839 | 6.257 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Cmcm (63) | 9.437 | 7.833 | 6.263 | 90.00 | 90.00 | 90.00 | -332.272 eV | 0.05% | Download CIF |
| MACE-OFF | Cmcm (63) | 9.259 | 7.792 | 6.136 | 90.00 | 90.00 | 90.00 | -44344.424 kJ/mol | 0.72% | Download CIF |
| UMA | Cmcm (63) | 9.422 | 7.698 | 6.291 | 90.00 | 90.00 | 90.00 | -327.670 eV | 0.40% | Download CIF |
| GAFF+MACE | Cmcm (63) | 9.273 | 7.908 | 6.288 | 90.00 | 90.00 | 90.00 | -664.576 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | Cmcm (63) | 8.891 | 7.994 | 6.055 | 90.00 | 90.00 | 90.00 | -88688.347 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | Cmcm (63) | 9.368 | 7.710 | 6.396 | 90.00 | 90.00 | 90.00 | -327.635 eV | 0.74% | 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.