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) | 12.533 | 14.384 | 16.236 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.922 | 13.972 | 16.426 | 90.00 | 90.00 | 90.00 | -1929.913 eV | 1.49% | Download CIF |
| MACE-OFF | P212121 (19) | 12.242 | 13.901 | 15.925 | 90.00 | 90.00 | 90.00 | -235904.227 kJ/mol | 1.27% | Download CIF |
| UMA Best | P212121 (19) | 12.413 | 14.269 | 16.198 | 90.00 | 90.00 | 90.00 | -1923.579 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.874 | 14.004 | 16.445 | 90.00 | 90.00 | 90.00 | -1929.915 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.085 | 13.974 | 15.925 | 90.00 | 90.00 | 90.00 | -235904.232 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.241 | 14.227 | 16.221 | 90.00 | 90.00 | 90.00 | -1923.602 eV | 0.59% | 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.