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) | 8.981 | 11.808 | 25.922 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.954 | 11.623 | 25.050 | 90.00 | 90.00 | 90.00 | -1861.661 eV | 0.87% | Download CIF |
| MACE-OFF | Pbca (61) | 8.761 | 11.818 | 25.738 | 90.00 | 90.00 | 90.00 | -240197.705 kJ/mol | 0.54% | Download CIF |
| UMA Best | Pbca (61) | 8.982 | 11.810 | 25.928 | 90.00 | 90.00 | 90.00 | -1850.735 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.777 | 11.802 | 25.153 | 90.00 | 90.00 | 90.00 | -1861.664 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.666 | 11.920 | 25.857 | 90.00 | 90.00 | 90.00 | -240197.715 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.885 | 11.922 | 26.015 | 90.00 | 90.00 | 90.00 | -1850.631 eV | 0.40% | 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.