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) | 11.475 | 14.361 | 14.594 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.388 | 14.174 | 14.505 | 90.00 | 90.00 | 90.00 | -1614.897 eV | 0.45% | Download CIF |
| MACE-OFF | P212121 (19) | 11.216 | 14.282 | 14.350 | 90.00 | 90.00 | 90.00 | -195126.202 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 11.477 | 14.366 | 14.594 | 90.00 | 90.00 | 90.00 | -1607.860 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.065 | 14.690 | 14.237 | 90.00 | 90.00 | 90.00 | -1614.966 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.060 | 14.301 | 14.517 | 90.00 | 90.00 | 90.00 | -195126.163 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.609 | 14.041 | 14.440 | 90.00 | 90.00 | 90.00 | -1607.826 eV | 0.74% | 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.