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) | 7.682 | 12.866 | 15.344 | 70.20 | 84.77 | 76.12 | - | - | Download CIF |
| MACE | P-1 (2) | 7.595 | 12.828 | 15.162 | 69.27 | 84.69 | 76.88 | -930.806 eV | 0.60% | Download CIF |
| MACE-OFF | P-1 (2) | 7.325 | 12.639 | 15.096 | 70.93 | 86.80 | 77.05 | -117162.966 kJ/mol | 1.68% | Download CIF |
| UMA Best | P-1 (2) | 7.668 | 12.860 | 15.339 | 70.18 | 84.86 | 76.17 | -927.879 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.546 | 12.720 | 15.148 | 70.02 | 85.03 | 78.62 | -930.756 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.328 | 12.595 | 15.110 | 70.87 | 86.52 | 77.55 | -117162.909 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.544 | 12.742 | 15.369 | 70.65 | 84.64 | 76.82 | -927.719 eV | 0.61% | 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.