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) | 12.107 | 20.055 | 19.402 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.079 | 18.769 | 20.077 | 90.00 | 90.00 | 90.00 | -3115.316 eV | 1.69% | Download CIF |
| MACE-OFF | Pbca (61) | 12.078 | 19.862 | 18.603 | 90.00 | 90.00 | 90.00 | -355789.607 kJ/mol | 0.89% | Download CIF |
| UMA | Pbca (61) | 12.146 | 19.740 | 19.264 | 90.00 | 90.00 | 90.00 | -3103.185 eV | 0.43% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.088 | 18.695 | 20.087 | 90.00 | 90.00 | 90.00 | -3115.674 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.944 | 19.250 | 18.896 | 90.00 | 90.00 | 90.00 | -355790.063 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 11.992 | 19.904 | 19.294 | 90.00 | 90.00 | 90.00 | -3102.503 eV | 0.38% | 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.