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) | 5.925 | 11.711 | 16.898 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.860 | 11.858 | 16.617 | 90.00 | 90.00 | 90.00 | -820.641 eV | 0.67% | Download CIF |
| MACE-OFF | P212121 (19) | 5.693 | 11.548 | 16.839 | 90.00 | 90.00 | 90.00 | -90958.497 kJ/mol | 0.94% | Download CIF |
| UMA Best | P212121 (19) | 5.927 | 11.716 | 16.908 | 90.00 | 90.00 | 90.00 | -819.222 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.850 | 12.002 | 16.382 | 90.00 | 90.00 | 90.00 | -820.627 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.877 | 11.894 | 16.044 | 90.00 | 90.00 | 90.00 | -90958.393 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.060 | 12.011 | 16.134 | 90.00 | 90.00 | 90.00 | -819.097 eV | 1.56% | 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.