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) | 8.060 | 17.564 | 14.265 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.110 | 17.529 | 13.735 | 90.00 | 90.00 | 90.00 | -1468.960 eV | 0.76% | Download CIF |
| MACE-OFF | Pbca (61) | 7.926 | 17.051 | 14.060 | 90.00 | 90.00 | 90.00 | -181141.635 kJ/mol | 1.00% | Download CIF |
| UMA Best | Pbca (61) | 8.056 | 17.543 | 14.246 | 90.00 | 90.00 | 90.00 | -1466.703 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.204 | 17.512 | 13.687 | 90.00 | 90.00 | 90.00 | -1468.975 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.774 | 17.249 | 14.064 | 90.00 | 90.00 | 90.00 | -181141.632 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.876 | 18.120 | 14.314 | 90.00 | 90.00 | 90.00 | -1466.445 eV | 0.96% | 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.