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) | 7.680 | 15.393 | 23.128 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.499 | 17.144 | 21.530 | 90.00 | 90.00 | 90.00 | -1792.678 eV | 3.44% | Download CIF |
| MACE-OFF | Pbca (61) | 7.276 | 14.809 | 23.062 | 90.00 | 90.00 | 90.00 | -162528.005 kJ/mol | 1.56% | Download CIF |
| UMA Best | Pbca (61) | 7.681 | 15.398 | 23.138 | 90.00 | 90.00 | 90.00 | -1784.529 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.296 | 14.317 | 26.983 | 90.00 | 90.00 | 90.00 | -1790.651 eV | 4.78% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.834 | 14.221 | 26.570 | 90.00 | 90.00 | 90.00 | -162525.956 kJ/mol | 5.59% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.122 | 14.512 | 26.638 | 90.00 | 90.00 | 90.00 | -1783.100 eV | 4.69% | 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.