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 | P-1 (2) | 8.936 | 9.873 | 12.314 | 78.99 | 84.69 | 84.90 | - | - | Download CIF |
| MACE | P-1 (2) | 8.808 | 9.906 | 11.942 | 78.51 | 84.62 | 84.71 | -705.680 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 8.866 | 9.729 | 11.858 | 78.17 | 86.18 | 85.18 | -74094.241 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 8.938 | 9.878 | 12.315 | 79.01 | 84.71 | 84.90 | -703.187 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.959 | 9.892 | 12.064 | 77.14 | 83.85 | 84.70 | -705.502 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.938 | 9.714 | 12.125 | 77.70 | 84.33 | 85.26 | -74094.099 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.036 | 9.842 | 12.282 | 78.48 | 83.84 | 85.26 | -703.050 eV | 0.44% | 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.