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) | 8.218 | 13.182 | 17.446 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.171 | 14.055 | 17.254 | 90.00 | 90.00 | 90.00 | -1281.597 eV | 1.38% | Download CIF |
| MACE-OFF Best | Pbca (61) | 8.219 | 13.185 | 17.448 | 90.00 | 90.00 | 90.00 | -137433.117 kJ/mol | 0.01% | Download CIF |
| UMA | Pbca (61) | 8.232 | 13.231 | 17.466 | 90.00 | 90.00 | 90.00 | -1274.073 eV | 0.11% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.182 | 14.292 | 17.064 | 90.00 | 90.00 | 90.00 | -1281.424 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.260 | 13.643 | 17.120 | 90.00 | 90.00 | 90.00 | -137432.527 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.307 | 13.657 | 17.160 | 90.00 | 90.00 | 90.00 | -1273.424 eV | 1.05% | 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.