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) | 7.133 | 20.355 | 13.206 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.289 | 19.681 | 12.834 | 90.00 | 90.00 | 90.00 | -1230.336 eV | 1.38% | Download CIF |
| MACE-OFF | Pbca (61) | 6.888 | 20.184 | 12.875 | 90.00 | 90.00 | 90.00 | -168880.048 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pbca (61) | 7.095 | 20.314 | 13.355 | 90.00 | 90.00 | 90.00 | -1224.027 eV | 0.31% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.597 | 18.804 | 13.060 | 90.00 | 90.00 | 90.00 | -1230.179 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.292 | 18.980 | 12.905 | 90.00 | 90.00 | 90.00 | -168879.653 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.443 | 18.851 | 13.364 | 90.00 | 90.00 | 90.00 | -1223.869 eV | 2.16% | 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.