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) | 5.045 | 20.993 | 13.514 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.565 | 19.447 | 13.857 | 90.00 | 90.00 | 90.00 | -863.001 eV | 3.37% | Download CIF |
| MACE-OFF Best | Pbca (61) | 5.126 | 21.358 | 13.336 | 90.00 | 90.00 | 90.00 | -174008.894 kJ/mol | 0.78% | Download CIF |
| UMA | Pbca (61) | 5.133 | 21.504 | 13.745 | 90.00 | 90.00 | 90.00 | -862.146 eV | 0.98% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.547 | 19.609 | 13.935 | 90.00 | 90.00 | 90.00 | -862.606 eV | 3.28% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.197 | 21.918 | 13.036 | 90.00 | 90.00 | 90.00 | -174008.847 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.277 | 21.156 | 13.613 | 90.00 | 90.00 | 90.00 | -861.826 eV | 1.02% | 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.