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 | P212121 (19) | 5.409 | 17.599 | 18.739 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.203 | 16.926 | 18.829 | 90.00 | 90.00 | 90.00 | -1227.866 eV | 1.35% | Download CIF |
| MACE-OFF | P212121 (19) | 5.289 | 17.781 | 18.320 | 90.00 | 90.00 | 90.00 | -128737.888 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 5.412 | 17.607 | 18.745 | 90.00 | 90.00 | 90.00 | -1223.186 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.188 | 17.575 | 18.600 | 90.00 | 90.00 | 90.00 | -1227.757 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.241 | 18.100 | 18.337 | 90.00 | 90.00 | 90.00 | -128737.858 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.356 | 18.302 | 18.432 | 90.00 | 90.00 | 90.00 | -1223.038 eV | 1.10% | 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.