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) | 8.886 | 11.910 | 12.360 | 87.84 | 72.49 | 84.69 | - | - | Download CIF |
| MACE | P-1 (2) | 8.611 | 12.105 | 12.322 | 87.43 | 69.61 | 84.51 | -821.600 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 8.747 | 11.730 | 12.096 | 87.67 | 73.23 | 84.31 | -93383.847 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 8.864 | 11.860 | 12.324 | 88.03 | 72.54 | 84.79 | -817.999 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.661 | 11.981 | 12.399 | 86.82 | 70.31 | 85.91 | -821.607 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.733 | 11.536 | 12.118 | 88.02 | 73.74 | 85.94 | -93383.814 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.867 | 11.749 | 12.315 | 88.76 | 73.05 | 85.78 | -817.964 eV | 0.56% | 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.