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) | 7.547 | 15.095 | 21.147 | 90.00 | 99.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.423 | 15.182 | 21.082 | 90.00 | 99.58 | 90.00 | -1588.170 eV | 0.45% | Download CIF |
| MACE-OFF | P21 (4) | 7.485 | 14.777 | 20.914 | 90.00 | 99.57 | 90.00 | -192677.273 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 7.550 | 15.099 | 21.155 | 90.00 | 99.24 | 90.00 | -1582.034 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.301 | 15.448 | 21.138 | 90.00 | 99.54 | 90.00 | -1588.215 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.474 | 14.808 | 20.941 | 90.00 | 99.75 | 90.00 | -192677.269 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21 (4) | 7.558 | 15.135 | 21.173 | 90.00 | 99.56 | 90.00 | -1582.008 eV | 0.12% | 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.