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) | 9.181 | 25.064 | 11.043 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.978 | 24.744 | 10.892 | 90.00 | 90.00 | 90.00 | -1742.049 eV | 0.81% | Download CIF |
| MACE-OFF | Pbca (61) | 9.009 | 24.679 | 10.686 | 90.00 | 90.00 | 90.00 | -179525.507 kJ/mol | 1.11% | Download CIF |
| UMA Best | Pbca (61) | 9.165 | 25.053 | 11.036 | 90.00 | 90.00 | 90.00 | -1736.183 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.873 | 24.693 | 10.993 | 90.00 | 90.00 | 90.00 | -1742.043 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.975 | 24.684 | 10.706 | 90.00 | 90.00 | 90.00 | -179525.504 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.036 | 24.990 | 11.104 | 90.00 | 90.00 | 90.00 | -1736.158 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.