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) | 6.718 | 6.996 | 11.681 | 81.82 | 89.27 | 77.09 | - | - | Download CIF |
| MACE | P-1 (2) | 6.519 | 6.901 | 11.440 | 83.33 | 89.34 | 76.70 | -367.393 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 6.527 | 6.785 | 11.354 | 81.87 | 88.23 | 76.74 | -40595.672 kJ/mol | 1.58% | Download CIF |
| UMA Best | P-1 (2) | 6.703 | 6.980 | 11.647 | 81.83 | 89.29 | 77.04 | -364.084 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.456 | 6.950 | 11.441 | 84.02 | 89.15 | 76.06 | -367.395 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.668 | 6.716 | 11.236 | 82.15 | 88.01 | 76.84 | -40595.663 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.828 | 6.850 | 11.613 | 80.41 | 89.11 | 77.43 | -364.073 eV | 0.89% | 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.