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) | 9.248 | 14.377 | 14.729 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.682 | 12.844 | 14.375 | 90.00 | 90.00 | 90.00 | -1218.881 eV | 2.96% | Download CIF |
| MACE-OFF | Pbca (61) | 9.073 | 14.107 | 14.355 | 90.00 | 90.00 | 90.00 | -220996.061 kJ/mol | 1.05% | Download CIF |
| UMA Best | Pbca (61) | 9.249 | 14.432 | 14.822 | 90.00 | 90.00 | 90.00 | -1212.209 eV | 0.17% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.657 | 14.879 | 13.660 | 90.00 | 90.00 | 90.00 | -1217.692 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.107 | 13.961 | 14.449 | 90.00 | 90.00 | 90.00 | -220996.056 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.363 | 14.082 | 15.256 | 90.00 | 90.00 | 90.00 | -1211.873 eV | 1.15% | 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.