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 | P21 (4) | 8.000 | 11.438 | 8.884 | 90.00 | 106.09 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.797 | 11.028 | 8.629 | 90.00 | 106.78 | 90.00 | -538.407 eV | 1.56% | Download CIF |
| MACE-OFF | P21 (4) | 7.796 | 11.082 | 8.649 | 90.00 | 105.77 | 90.00 | -63386.734 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 7.961 | 11.348 | 8.833 | 90.00 | 105.84 | 90.00 | -535.048 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 7.887 | 10.915 | 8.605 | 90.00 | 107.39 | 90.00 | -538.408 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.880 | 10.918 | 8.607 | 90.00 | 106.29 | 90.00 | -63386.716 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21 (4) | 8.096 | 11.305 | 8.670 | 90.00 | 106.73 | 90.00 | -535.010 eV | 0.86% | 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.