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) | 8.202 | 11.506 | 23.245 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 8.202 | 11.506 | 23.245 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 8.231 | 11.279 | 23.273 | 90.00 | 90.00 | 90.00 | -257496.457 kJ/mol | 0.41% | Download CIF |
| UMA | Pbca (61) | 8.254 | 11.822 | 23.661 | 90.00 | 90.00 | 90.00 | -1314.038 eV | 0.86% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.202 | 11.506 | 23.245 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.226 | 11.296 | 23.227 | 90.00 | 90.00 | 90.00 | -257496.448 kJ/mol | 0.37% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.085 | 12.084 | 23.363 | 90.00 | 90.00 | 90.00 | -1313.957 eV | 1.16% | 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.