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) | 8.784 | 9.657 | 11.662 | 77.78 | 87.65 | 78.96 | - | - | Download CIF |
| MACE | P-1 (2) | 8.294 | 8.746 | 11.341 | 88.52 | 81.11 | 80.22 | -317.930 eV | 4.68% | Download CIF |
| MACE-OFF | P-1 (2) | 8.419 | 9.084 | 11.604 | 78.66 | 87.37 | 78.89 | -35308.637 kJ/mol | 1.88% | Download CIF |
| UMA Best | P-1 (2) | 8.658 | 9.086 | 11.576 | 78.69 | 87.59 | 79.06 | -316.848 eV | 1.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.807 | 8.944 | 11.418 | 91.26 | 98.44 | 95.86 | -317.114 eV | 5.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.845 | 8.999 | 11.305 | 92.04 | 90.73 | 102.22 | -35308.547 kJ/mol | 5.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.689 | 9.071 | 11.538 | 79.87 | 88.02 | 78.87 | -316.850 eV | 1.60% | 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.