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) | 8.260 | 17.210 | 8.341 | 90.00 | 105.36 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.829 | 18.064 | 7.937 | 90.00 | 109.56 | 90.00 | -734.273 eV | 2.89% | Download CIF |
| MACE-OFF | P21 (4) | 8.018 | 16.860 | 8.148 | 90.00 | 107.09 | 90.00 | -77092.754 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21 (4) | 8.191 | 17.133 | 8.297 | 90.00 | 105.41 | 90.00 | -730.937 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 7.798 | 17.998 | 7.942 | 90.00 | 109.55 | 90.00 | -734.270 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.866 | 17.133 | 8.024 | 90.00 | 107.60 | 90.00 | -77092.725 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21 (4) | 8.082 | 17.283 | 8.152 | 90.00 | 107.41 | 90.00 | -730.820 eV | 1.00% | 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.