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) | 5.770 | 9.343 | 27.889 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.776 | 9.654 | 26.005 | 90.00 | 90.00 | 90.00 | -988.776 eV | 1.70% | Download CIF |
| MACE-OFF | P212121 (19) | 5.627 | 9.203 | 27.752 | 90.00 | 90.00 | 90.00 | -128425.526 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 5.795 | 9.368 | 27.950 | 90.00 | 90.00 | 90.00 | -984.215 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.825 | 9.572 | 26.023 | 90.00 | 90.00 | 90.00 | -988.756 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.684 | 9.055 | 27.508 | 90.00 | 90.00 | 90.00 | -128425.560 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.903 | 9.228 | 28.053 | 90.00 | 90.00 | 90.00 | -984.123 eV | 0.69% | 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.