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 | Pbca (61) | 6.450 | 23.190 | 15.700 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.316 | 22.898 | 15.054 | 90.00 | 90.00 | 90.00 | -1435.702 eV | 1.24% | Download CIF |
| MACE-OFF | Pbca (61) | 6.179 | 22.842 | 15.295 | 90.00 | 90.00 | 90.00 | -173921.595 kJ/mol | 1.38% | Download CIF |
| UMA Best | Pbca (61) | 6.413 | 23.157 | 15.552 | 90.00 | 90.00 | 90.00 | -1429.588 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.135 | 23.208 | 15.714 | 90.00 | 90.00 | 90.00 | -1435.069 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.099 | 22.805 | 15.388 | 90.00 | 90.00 | 90.00 | -173921.648 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.237 | 23.022 | 15.836 | 90.00 | 90.00 | 90.00 | -1429.559 eV | 0.82% | 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.