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) | 11.067 | 15.906 | 13.216 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.670 | 15.826 | 12.959 | 90.00 | 90.00 | 90.00 | -1421.137 eV | 1.01% | Download CIF |
| MACE-OFF | Pbca (61) | 10.871 | 15.424 | 13.145 | 90.00 | 90.00 | 90.00 | -219799.273 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pbca (61) | 11.080 | 15.905 | 13.236 | 90.00 | 90.00 | 90.00 | -1422.080 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.610 | 15.806 | 13.053 | 90.00 | 90.00 | 90.00 | -1421.091 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.652 | 15.730 | 13.159 | 90.00 | 90.00 | 90.00 | -220902.613 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.233 | 15.837 | 13.292 | 90.00 | 90.00 | 90.00 | -1422.033 eV | 0.42% | 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.