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) | 12.639 | 12.708 | 13.057 | 108.37 | 92.46 | 114.39 | - | - | Download CIF |
| MACE | P-1 (2) | 11.947 | 12.141 | 12.771 | 92.81 | 108.00 | 114.32 | -1186.595 eV | 4.91% | Download CIF |
| MACE-OFF | P-1 (2) | 12.107 | 12.213 | 12.605 | 92.43 | 108.75 | 113.76 | -128255.507 kJ/mol | 4.97% | Download CIF |
| UMA | P-1 (2) | 12.455 | 12.492 | 12.912 | 92.66 | 108.77 | 113.86 | -1179.687 eV | 3.72% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.039 | 12.151 | 12.738 | 92.82 | 108.51 | 114.43 | -1186.592 eV | 4.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.156 | 12.256 | 12.604 | 92.77 | 109.41 | 113.72 | -128255.493 kJ/mol | 4.88% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 12.557 | 12.574 | 12.830 | 109.09 | 92.84 | 114.32 | -1179.662 eV | 0.68% | 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.