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) | 8.801 | 14.388 | 33.952 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.660 | 15.472 | 33.164 | 90.00 | 90.00 | 90.00 | -2665.760 eV | 1.91% | Download CIF |
| MACE-OFF Best | Pbca (61) | 8.800 | 14.388 | 33.959 | 90.00 | 90.00 | 90.00 | -504075.127 kJ/mol | 0.00% | Download CIF |
| UMA | Pbca (61) | 8.928 | 14.559 | 35.012 | 90.00 | 90.00 | 90.00 | -2682.349 eV | 0.96% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.136 | 14.483 | 33.742 | 90.00 | 90.00 | 90.00 | -2664.954 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.907 | 14.191 | 34.068 | 90.00 | 90.00 | 90.00 | -504075.081 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.152 | 14.504 | 34.577 | 90.00 | 90.00 | 90.00 | -2681.894 eV | 1.11% | 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.