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) | 6.489 | 15.141 | 16.081 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.367 | 15.125 | 15.792 | 90.00 | 90.00 | 90.00 | -1038.976 eV | 0.63% | Download CIF |
| MACE-OFF | P212121 (19) | 6.422 | 14.867 | 16.053 | 90.00 | 90.00 | 90.00 | -124490.223 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 6.492 | 15.148 | 16.088 | 90.00 | 90.00 | 90.00 | -1037.770 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.359 | 15.297 | 15.479 | 90.00 | 90.00 | 90.00 | -1039.026 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.496 | 14.592 | 16.053 | 90.00 | 90.00 | 90.00 | -124490.173 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.582 | 14.893 | 16.265 | 90.00 | 90.00 | 90.00 | -1037.530 eV | 0.70% | 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.