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) | 10.290 | 23.961 | 29.159 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.038 | 23.663 | 29.029 | 90.00 | 90.00 | 90.00 | -4995.558 eV | 0.69% | Download CIF |
| MACE-OFF | P212121 (19) | 10.088 | 23.458 | 28.975 | 90.00 | 90.00 | 90.00 | -433789.183 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 10.290 | 23.961 | 29.160 | 90.00 | 90.00 | 90.00 | -4969.663 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.033 | 23.704 | 29.095 | 90.00 | 90.00 | 90.00 | -4995.137 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.045 | 23.394 | 28.994 | 90.00 | 90.00 | 90.00 | -433789.096 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.187 | 23.858 | 29.232 | 90.00 | 90.00 | 90.00 | -4969.364 eV | 0.28% | 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.