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) | 7.040 | 12.714 | 16.640 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.866 | 13.730 | 16.803 | 90.00 | 90.00 | 90.00 | -1029.440 eV | 1.91% | Download CIF |
| MACE-OFF | Pbca (61) | 7.045 | 12.613 | 16.625 | 90.00 | 90.00 | 90.00 | -161907.052 kJ/mol | 0.16% | Download CIF |
| UMA Best | Pbca (61) | 7.037 | 12.730 | 16.659 | 90.00 | 90.00 | 90.00 | -1027.508 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.874 | 13.908 | 16.837 | 90.00 | 90.00 | 90.00 | -1029.316 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.995 | 12.859 | 16.347 | 90.00 | 90.00 | 90.00 | -161907.012 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.034 | 13.053 | 16.586 | 90.00 | 90.00 | 90.00 | -1027.210 eV | 0.51% | 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.