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) | 11.391 | 11.887 | 19.316 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.058 | 11.774 | 18.098 | 90.00 | 90.00 | 90.00 | -1773.387 eV | 1.70% | Download CIF |
| MACE-OFF | Pbca (61) | 11.254 | 11.998 | 18.174 | 90.00 | 90.00 | 90.00 | -183282.353 kJ/mol | 1.34% | Download CIF |
| UMA Best | Pbca (61) | 11.263 | 11.861 | 19.090 | 90.00 | 90.00 | 90.00 | -1761.983 eV | 0.42% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.861 | 11.963 | 18.139 | 90.00 | 90.00 | 90.00 | -1773.400 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.061 | 12.067 | 18.187 | 90.00 | 90.00 | 90.00 | -183282.292 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.712 | 12.027 | 19.855 | 90.00 | 90.00 | 90.00 | -1761.356 eV | 1.66% | 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.