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) | 7.311 | 12.313 | 13.960 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.771 | 12.346 | 12.719 | 90.00 | 90.00 | 90.00 | -862.769 eV | 2.57% | Download CIF |
| MACE-OFF | P212121 (19) | 7.140 | 12.191 | 13.805 | 90.00 | 90.00 | 90.00 | -115820.921 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 7.369 | 12.356 | 14.107 | 90.00 | 90.00 | 90.00 | -861.519 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.771 | 12.346 | 12.719 | 90.00 | 90.00 | 90.00 | -862.769 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.121 | 12.173 | 13.800 | 90.00 | 90.00 | 90.00 | -115820.926 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.276 | 12.424 | 14.354 | 90.00 | 90.00 | 90.00 | -861.479 eV | 0.70% | 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.