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) | 6.484 | 18.139 | 14.489 | 90.00 | 104.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.318 | 17.299 | 13.934 | 90.00 | 107.37 | 90.00 | -1038.482 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 6.256 | 17.341 | 14.136 | 90.00 | 106.27 | 90.00 | -100322.640 kJ/mol | 1.87% | Download CIF |
| UMA Best | P21/c (14) | 6.382 | 17.875 | 14.303 | 90.00 | 105.88 | 90.00 | -1029.609 eV | 0.83% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.376 | 17.183 | 14.135 | 90.00 | 108.25 | 90.00 | -1038.390 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.313 | 17.234 | 14.132 | 90.00 | 106.48 | 90.00 | -100322.638 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.418 | 17.742 | 14.350 | 90.00 | 106.89 | 90.00 | -1029.611 eV | 0.90% | 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.