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) | 12.110 | 19.485 | 24.188 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.872 | 19.498 | 23.964 | 90.00 | 90.00 | 90.00 | -3744.418 eV | 0.49% | Download CIF |
| MACE-OFF | Pbca (61) | 12.067 | 18.842 | 24.038 | 90.00 | 90.00 | 90.00 | -419925.813 kJ/mol | 0.71% | Download CIF |
| UMA Best | Pbca (61) | 12.099 | 19.379 | 24.168 | 90.00 | 90.00 | 90.00 | -3729.722 eV | 0.12% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.744 | 19.364 | 23.710 | 90.00 | 90.00 | 90.00 | -3744.680 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.921 | 18.782 | 23.795 | 90.00 | 90.00 | 90.00 | -419926.034 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.021 | 19.347 | 24.134 | 90.00 | 90.00 | 90.00 | -3729.719 eV | 0.28% | 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.