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 | Pbca (61) | 9.393 | 15.277 | 11.198 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.464 | 16.259 | 10.770 | 90.00 | 90.00 | 90.00 | -926.587 eV | 1.84% | Download CIF |
| MACE-OFF | Pbca (61) | 8.529 | 15.114 | 11.739 | 90.00 | 90.00 | 90.00 | -170484.219 kJ/mol | 2.51% | Download CIF |
| UMA Best | Pbca (61) | 9.541 | 15.507 | 11.352 | 90.00 | 90.00 | 90.00 | -934.649 eV | 0.74% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.638 | 15.981 | 10.785 | 90.00 | 90.00 | 90.00 | -926.530 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.659 | 15.102 | 11.418 | 90.00 | 90.00 | 90.00 | -170484.146 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.541 | 15.663 | 11.275 | 90.00 | 90.00 | 90.00 | -934.577 eV | 0.80% | 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.