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 | P1 (1) | 7.457 | 7.947 | 11.748 | 96.86 | 104.06 | 108.60 | - | - | Download CIF |
| MACE | P1 (1) | 7.319 | 7.896 | 11.559 | 97.21 | 104.89 | 108.88 | -407.756 eV | 0.82% | Download CIF |
| MACE-OFF | P1 (1) | 7.256 | 7.736 | 11.585 | 96.53 | 103.69 | 108.27 | -49675.902 kJ/mol | 1.22% | Download CIF |
| UMA Best | P1 (1) | 7.438 | 7.936 | 11.749 | 96.85 | 104.10 | 108.50 | -406.831 eV | 0.08% | Download CIF |
| GAFF+MACE | P1 (1) | 7.309 | 7.906 | 11.468 | 96.61 | 104.66 | 109.38 | -407.750 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.226 | 7.621 | 11.547 | 97.07 | 102.28 | 107.74 | -49675.901 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P1 (1) | 7.498 | 7.802 | 11.629 | 97.01 | 102.22 | 108.79 | -406.784 eV | 0.77% | 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.