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 | P21 (4) | 6.852 | 39.307 | 7.065 | 90.00 | 115.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.741 | 37.985 | 7.042 | 90.00 | 111.77 | 90.00 | -1161.257 eV | 1.19% | Download CIF |
| MACE-OFF | P21 (4) | 6.725 | 38.905 | 6.866 | 90.00 | 114.65 | 90.00 | -123147.347 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 6.850 | 39.422 | 7.065 | 90.00 | 114.90 | 90.00 | -1156.928 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 6.763 | 37.957 | 6.979 | 90.00 | 111.49 | 90.00 | -1161.281 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.718 | 38.084 | 6.824 | 90.00 | 113.94 | 90.00 | -123147.409 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21 (4) | 6.909 | 38.981 | 7.014 | 90.00 | 113.98 | 90.00 | -1156.860 eV | 0.50% | 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.