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) | 11.839 | 13.588 | 12.427 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 11.839 | 13.588 | 12.427 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 11.478 | 13.850 | 12.080 | 90.00 | 90.00 | 90.00 | -224733.942 kJ/mol | 1.30% | Download CIF |
| UMA | Pbca (61) | 11.962 | 13.685 | 12.605 | 90.00 | 90.00 | 90.00 | -1218.042 eV | 0.53% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.839 | 13.588 | 12.427 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.383 | 13.426 | 12.761 | 90.00 | 90.00 | 90.00 | -224733.889 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.037 | 13.585 | 12.687 | 90.00 | 90.00 | 90.00 | -1217.971 eV | 0.63% | 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.