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) | 10.206 | 10.866 | 10.963 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.167 | 11.043 | 10.177 | 90.00 | 90.00 | 90.00 | -708.700 eV | 1.53% | Download CIF |
| MACE-OFF | Pbca (61) | 9.975 | 11.319 | 10.287 | 90.00 | 90.00 | 90.00 | -138370.630 kJ/mol | 2.10% | Download CIF |
| UMA Best | Pbca (61) | 10.324 | 11.072 | 11.185 | 90.00 | 90.00 | 90.00 | -705.118 eV | 0.85% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.872 | 12.188 | 11.159 | 90.00 | 90.00 | 90.00 | -707.477 eV | 4.50% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.970 | 10.370 | 11.495 | 90.00 | 90.00 | 90.00 | -138370.388 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.998 | 11.070 | 11.606 | 90.00 | 90.00 | 90.00 | -704.863 eV | 1.63% | 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.