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) | 8.340 | 12.259 | 15.088 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.147 | 12.135 | 14.625 | 90.00 | 90.00 | 90.00 | -1028.106 eV | 1.07% | Download CIF |
| MACE-OFF | P212121 (19) | 8.205 | 11.993 | 14.657 | 90.00 | 90.00 | 90.00 | -101910.836 kJ/mol | 1.11% | Download CIF |
| UMA Best | P212121 (19) | 8.342 | 12.263 | 15.095 | 90.00 | 90.00 | 90.00 | -1026.691 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.107 | 12.182 | 14.649 | 90.00 | 90.00 | 90.00 | -1028.025 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.185 | 12.033 | 14.664 | 90.00 | 90.00 | 90.00 | -101910.813 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.259 | 12.275 | 14.845 | 90.00 | 90.00 | 90.00 | -1026.581 eV | 0.45% | 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.