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) | 10.892 | 11.249 | 14.398 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.765 | 11.013 | 14.017 | 90.00 | 90.00 | 90.00 | -1155.080 eV | 0.99% | Download CIF |
| MACE-OFF | P212121 (19) | 10.784 | 11.140 | 14.237 | 90.00 | 90.00 | 90.00 | -124870.057 kJ/mol | 0.51% | Download CIF |
| UMA Best | P212121 (19) | 10.895 | 11.254 | 14.402 | 90.00 | 90.00 | 90.00 | -1150.874 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.863 | 11.056 | 13.766 | 90.00 | 90.00 | 90.00 | -1155.077 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.829 | 11.371 | 13.863 | 90.00 | 90.00 | 90.00 | -124870.002 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.957 | 11.446 | 14.126 | 90.00 | 90.00 | 90.00 | -1150.804 eV | 0.70% | 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.