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) | 4.136 | 13.916 | 17.194 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.805 | 13.856 | 17.155 | 90.00 | 90.00 | 90.00 | -635.844 eV | 1.45% | Download CIF |
| MACE-OFF | P212121 (19) | 3.789 | 13.826 | 17.059 | 90.00 | 90.00 | 90.00 | -82694.653 kJ/mol | 1.63% | Download CIF |
| UMA | P212121 (19) | 3.965 | 13.937 | 17.142 | 90.00 | 90.00 | 90.00 | -631.625 eV | 0.76% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.794 | 13.925 | 16.870 | 90.00 | 90.00 | 90.00 | -635.750 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.801 | 13.813 | 17.000 | 90.00 | 90.00 | 90.00 | -82694.640 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 4.038 | 13.864 | 16.912 | 90.00 | 90.00 | 90.00 | -631.511 eV | 0.73% | 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.