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) | 12.215 | 8.220 | 18.854 | 90.00 | 121.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.037 | 7.611 | 19.202 | 90.00 | 125.84 | 90.00 | -1038.766 eV | 3.07% | Download CIF |
| MACE-OFF | P21/c (14) | 12.236 | 7.980 | 18.907 | 90.00 | 121.10 | 90.00 | -136566.472 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 12.290 | 8.241 | 18.954 | 90.00 | 121.59 | 90.00 | -1034.789 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.341 | 7.430 | 19.492 | 90.00 | 127.95 | 90.00 | -1039.033 eV | 4.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.313 | 7.864 | 19.147 | 90.00 | 121.54 | 90.00 | -136566.487 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.379 | 8.132 | 19.344 | 90.00 | 122.38 | 90.00 | -1034.785 eV | 0.92% | 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.