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 | P-1 (2) | 9.378 | 11.949 | 12.942 | 109.06 | 94.76 | 111.59 | - | - | Download CIF |
| MACE | P-1 (2) | 9.246 | 11.755 | 12.373 | 112.98 | 93.12 | 110.17 | -766.108 eV | 1.89% | Download CIF |
| MACE-OFF | P-1 (2) | 8.896 | 11.675 | 12.495 | 110.97 | 94.45 | 110.37 | -83055.872 kJ/mol | 2.13% | Download CIF |
| UMA | P-1 (2) | 9.153 | 11.839 | 12.680 | 110.92 | 93.68 | 111.29 | -761.645 eV | 1.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.287 | 11.656 | 12.430 | 112.88 | 93.82 | 109.76 | -766.114 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.078 | 11.413 | 12.731 | 112.19 | 93.78 | 110.64 | -83055.860 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 9.248 | 11.734 | 12.776 | 109.94 | 94.78 | 110.92 | -761.480 eV | 0.89% | 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.