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) | 6.725 | 9.979 | 11.157 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.571 | 9.788 | 10.978 | 90.00 | 90.00 | 90.00 | -506.547 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 6.893 | 9.917 | 10.983 | 90.00 | 90.00 | 90.00 | -98051.345 kJ/mol | 0.78% | Download CIF |
| UMA | P212121 (19) | 6.851 | 10.128 | 11.338 | 90.00 | 90.00 | 90.00 | -502.889 eV | 0.83% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.522 | 9.796 | 11.144 | 90.00 | 90.00 | 90.00 | -506.501 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF Best | P212121 (19) | 6.784 | 9.768 | 11.335 | 90.00 | 90.00 | 90.00 | -98051.256 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.812 | 10.009 | 11.590 | 90.00 | 90.00 | 90.00 | -502.844 eV | 0.91% | 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.