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) | 7.311 | 14.102 | 18.587 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.383 | 13.406 | 17.844 | 90.00 | 90.00 | 90.00 | -1214.569 eV | 1.65% | Download CIF |
| MACE-OFF | P212121 (19) | 6.994 | 13.897 | 18.324 | 90.00 | 90.00 | 90.00 | -160743.315 kJ/mol | 1.20% | Download CIF |
| UMA Best | P212121 (19) | 7.315 | 14.100 | 18.605 | 90.00 | 90.00 | 90.00 | -1209.178 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.313 | 14.089 | 17.108 | 90.00 | 90.00 | 90.00 | -1214.200 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.241 | 14.218 | 17.287 | 90.00 | 90.00 | 90.00 | -160743.230 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.383 | 14.325 | 17.670 | 90.00 | 90.00 | 90.00 | -1208.984 eV | 1.25% | 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.