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) | 10.210 | 13.050 | 10.830 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.980 | 13.486 | 10.546 | 90.00 | 90.00 | 90.00 | -930.410 eV | 1.37% | Download CIF |
| MACE-OFF | Pbca (61) | 9.237 | 10.008 | 13.407 | 90.00 | 90.00 | 90.00 | -118275.528 kJ/mol | 9.44% | Download CIF |
| UMA Best | Pbca (61) | 10.218 | 13.041 | 10.829 | 90.00 | 90.00 | 90.00 | -926.547 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.949 | 13.615 | 10.648 | 90.00 | 90.00 | 90.00 | -930.353 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.828 | 12.332 | 10.885 | 90.00 | 90.00 | 90.00 | -119258.796 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.179 | 13.219 | 10.684 | 90.00 | 90.00 | 90.00 | -926.263 eV | 0.49% | 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.