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) | 6.906 | 22.466 | 24.859 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.837 | 22.488 | 24.564 | 90.00 | 90.00 | 90.00 | -2608.014 eV | 0.38% | Download CIF |
| MACE-OFF | Pbca (61) | 6.851 | 22.218 | 24.785 | 90.00 | 90.00 | 90.00 | -293606.308 kJ/mol | 0.37% | Download CIF |
| UMA Best | Pbca (61) | 6.898 | 22.447 | 24.843 | 90.00 | 90.00 | 90.00 | -2604.973 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.832 | 22.382 | 24.427 | 90.00 | 90.00 | 90.00 | -2607.773 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.841 | 21.980 | 24.611 | 90.00 | 90.00 | 90.00 | -293606.457 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.876 | 22.299 | 24.617 | 90.00 | 90.00 | 90.00 | -2604.877 eV | 0.36% | 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.