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) | 6.886 | 13.382 | 17.872 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.608 | 12.894 | 17.868 | 90.00 | 90.00 | 90.00 | -1097.664 eV | 1.28% | Download CIF |
| MACE-OFF | P212121 (19) | 6.806 | 13.159 | 17.408 | 90.00 | 90.00 | 90.00 | -124186.719 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 6.831 | 13.340 | 17.738 | 90.00 | 90.00 | 90.00 | -1091.426 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.584 | 13.044 | 17.705 | 90.00 | 90.00 | 90.00 | -1097.620 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.555 | 13.150 | 17.610 | 90.00 | 90.00 | 90.00 | -124186.833 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.636 | 13.477 | 17.817 | 90.00 | 90.00 | 90.00 | -1091.431 eV | 0.78% | 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.