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 | P212121 (19) | 7.782 | 12.168 | 16.966 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.541 | 12.042 | 16.248 | 90.00 | 90.00 | 90.00 | -1066.010 eV | 1.40% | Download CIF |
| MACE-OFF | P212121 (19) | 7.391 | 12.077 | 17.026 | 90.00 | 90.00 | 90.00 | -118733.526 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 7.784 | 12.172 | 16.973 | 90.00 | 90.00 | 90.00 | -1058.727 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.569 | 11.548 | 16.684 | 90.00 | 90.00 | 90.00 | -1065.827 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.392 | 12.038 | 16.981 | 90.00 | 90.00 | 90.00 | -118733.559 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.724 | 12.150 | 16.887 | 90.00 | 90.00 | 90.00 | -1058.701 eV | 0.23% | 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.