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) | 7.012 | 7.344 | 14.553 | 76.06 | 87.67 | 69.41 | - | - | Download CIF |
| MACE | P-1 (2) | 7.225 | 7.295 | 13.948 | 75.63 | 85.97 | 71.53 | -456.601 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 6.828 | 7.196 | 14.198 | 77.31 | 87.35 | 69.33 | -47893.053 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 7.015 | 7.351 | 14.568 | 76.08 | 87.68 | 69.40 | -455.308 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.158 | 7.850 | 12.850 | 97.34 | 105.89 | 104.10 | -456.915 eV | 10.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.912 | 7.185 | 13.943 | 77.05 | 88.53 | 69.74 | -47893.046 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.204 | 7.382 | 14.214 | 104.13 | 90.60 | 109.90 | -455.230 eV | 7.55% | 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.