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) | 6.843 | 7.739 | 33.885 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.843 | 7.663 | 33.485 | 90.00 | 90.00 | 90.00 | -1208.875 eV | 0.36% | Download CIF |
| MACE-OFF | P212121 (19) | 6.807 | 7.629 | 33.355 | 90.00 | 90.00 | 90.00 | -140837.517 kJ/mol | 0.59% | Download CIF |
| UMA | P212121 (19) | 6.846 | 7.742 | 33.901 | 90.00 | 90.00 | 90.00 | -1205.218 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.918 | 7.568 | 33.239 | 90.00 | 90.00 | 90.00 | -1208.792 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.816 | 7.603 | 33.175 | 90.00 | 90.00 | 90.00 | -140837.523 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.846 | 7.741 | 33.901 | 90.00 | 90.00 | 90.00 | -1205.214 eV | 0.02% | 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.