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 | P21/c (14) | 6.209 | 15.266 | 13.749 | 90.00 | 105.90 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.209 | 15.266 | 13.749 | 90.00 | 105.90 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.822 | 13.405 | 14.002 | 90.00 | 107.68 | 90.00 | -99018.839 kJ/mol | 4.15% | Download CIF |
| UMA | P21/c (14) | 6.244 | 15.350 | 13.701 | 90.00 | 105.94 | 90.00 | -814.012 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.209 | 15.266 | 13.749 | 90.00 | 105.90 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.760 | 13.435 | 14.214 | 90.00 | 110.24 | 90.00 | -99018.812 kJ/mol | 4.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.425 | 14.813 | 13.954 | 90.00 | 108.39 | 90.00 | -813.971 eV | 1.55% | 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.