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) | 6.638 | 28.568 | 18.608 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.387 | 28.675 | 18.161 | 90.00 | 90.00 | 90.00 | -2431.223 eV | 1.09% | Download CIF |
| MACE-OFF | Pbca (61) | 6.485 | 27.994 | 17.756 | 90.00 | 90.00 | 90.00 | -241043.378 kJ/mol | 1.48% | Download CIF |
| UMA Best | Pbca (61) | 6.588 | 28.495 | 18.356 | 90.00 | 90.00 | 90.00 | -2419.603 eV | 0.39% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.483 | 28.596 | 18.144 | 90.00 | 90.00 | 90.00 | -2431.124 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.584 | 28.260 | 17.816 | 90.00 | 90.00 | 90.00 | -241043.048 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.670 | 28.347 | 18.154 | 90.00 | 90.00 | 90.00 | -2419.422 eV | 0.61% | 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.