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 | P-1 (2) | 6.984 | 7.937 | 16.254 | 94.83 | 101.64 | 90.94 | - | - | Download CIF |
| MACE | P-1 (2) | 6.910 | 7.781 | 16.285 | 93.55 | 100.94 | 90.79 | -554.656 eV | 0.73% | Download CIF |
| MACE-OFF | P-1 (2) | 6.931 | 7.955 | 15.850 | 85.96 | 77.86 | 89.65 | -79426.678 kJ/mol | 3.72% | Download CIF |
| UMA Best | P-1 (2) | 7.009 | 7.962 | 16.294 | 94.75 | 101.60 | 90.89 | -552.804 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.821 | 7.769 | 16.413 | 86.07 | 81.41 | 89.84 | -554.631 eV | 3.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.886 | 7.907 | 16.159 | 86.78 | 78.05 | 88.91 | -79426.600 kJ/mol | 3.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.045 | 7.791 | 16.500 | 85.33 | 81.24 | 90.00 | -552.694 eV | 3.56% | 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.