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) | 9.879 | 10.698 | 11.182 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.770 | 9.977 | 11.318 | 90.00 | 90.00 | 90.00 | -818.155 eV | 1.51% | Download CIF |
| MACE-OFF | P212121 (19) | 9.780 | 10.277 | 10.737 | 90.00 | 90.00 | 90.00 | -116639.322 kJ/mol | 1.49% | Download CIF |
| UMA Best | P212121 (19) | 9.847 | 10.707 | 11.185 | 90.00 | 90.00 | 90.00 | -815.828 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.775 | 10.190 | 11.172 | 90.00 | 90.00 | 90.00 | -818.094 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.772 | 10.279 | 10.799 | 90.00 | 90.00 | 90.00 | -116639.299 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.808 | 10.657 | 11.272 | 90.00 | 90.00 | 90.00 | -815.757 eV | 0.32% | 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.