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/c (14) | 17.057 | 6.724 | 17.209 | 90.00 | 105.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.701 | 6.762 | 17.141 | 90.00 | 110.62 | 90.00 | -1248.772 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 16.662 | 6.610 | 16.904 | 90.00 | 104.89 | 90.00 | -123357.359 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 17.062 | 6.727 | 17.215 | 90.00 | 105.85 | 90.00 | -1242.910 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.166 | 6.598 | 17.226 | 90.00 | 108.89 | 90.00 | -1248.588 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.719 | 6.595 | 16.785 | 90.00 | 104.97 | 90.00 | -123357.388 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.403 | 6.630 | 17.123 | 90.00 | 105.53 | 90.00 | -1242.831 eV | 0.69% | 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.