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) | 8.186 | 12.868 | 19.807 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.897 | 12.442 | 18.842 | 90.00 | 90.00 | 90.00 | -1373.012 eV | 1.95% | Download CIF |
| MACE-OFF | P212121 (19) | 8.118 | 12.736 | 19.719 | 90.00 | 90.00 | 90.00 | -151855.177 kJ/mol | 0.38% | Download CIF |
| UMA Best | P212121 (19) | 8.189 | 12.872 | 19.815 | 90.00 | 90.00 | 90.00 | -1366.586 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.917 | 12.715 | 19.298 | 90.00 | 90.00 | 90.00 | -1372.559 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.021 | 12.840 | 19.218 | 90.00 | 90.00 | 90.00 | -151855.184 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.150 | 13.085 | 19.494 | 90.00 | 90.00 | 90.00 | -1366.474 eV | 0.62% | 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.