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) | 6.962 | 20.910 | 7.275 | 90.00 | 106.32 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.878 | 21.212 | 6.888 | 90.00 | 105.49 | 90.00 | -677.975 eV | 1.41% | Download CIF |
| MACE-OFF | P21 (4) | 6.845 | 20.769 | 7.159 | 90.00 | 106.62 | 90.00 | -87066.294 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21 (4) | 6.962 | 20.928 | 7.279 | 90.00 | 106.33 | 90.00 | -675.899 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.869 | 21.294 | 6.882 | 90.00 | 104.87 | 90.00 | -677.958 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.792 | 20.725 | 7.168 | 90.00 | 106.10 | 90.00 | -87066.269 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21 (4) | 6.863 | 20.929 | 7.319 | 90.00 | 105.19 | 90.00 | -675.839 eV | 0.46% | 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.