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) | 8.032 | 8.918 | 11.019 | 96.93 | 105.57 | 109.41 | - | - | Download CIF |
| MACE | P-1 (2) | 7.714 | 8.915 | 10.915 | 97.12 | 105.76 | 108.86 | -492.515 eV | 0.91% | Download CIF |
| MACE-OFF | P-1 (2) | 7.839 | 8.724 | 10.845 | 95.28 | 106.54 | 107.93 | -53116.894 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 8.041 | 8.926 | 11.032 | 96.90 | 105.58 | 109.41 | -489.995 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.349 | 9.464 | 10.742 | 79.86 | 76.92 | 70.61 | -492.561 eV | 10.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.911 | 8.850 | 11.064 | 76.04 | 79.94 | 63.94 | -53116.792 kJ/mol | 8.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.008 | 9.083 | 11.218 | 75.34 | 79.82 | 64.85 | -489.928 eV | 9.17% | 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.