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) | 6.950 | 7.418 | 13.877 | 105.14 | 93.88 | 105.89 | - | - | Download CIF |
| MACE | P-1 (2) | 6.500 | 7.360 | 13.894 | 105.10 | 94.97 | 104.37 | -433.158 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 6.551 | 7.154 | 13.557 | 103.67 | 92.81 | 103.78 | -45742.894 kJ/mol | 2.37% | Download CIF |
| UMA Best | P-1 (2) | 6.947 | 7.418 | 13.908 | 105.11 | 93.83 | 105.91 | -431.555 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.583 | 8.265 | 12.065 | 96.73 | 97.75 | 104.35 | -432.924 eV | 6.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.571 | 8.029 | 12.242 | 95.12 | 97.74 | 107.05 | -45742.796 kJ/mol | 5.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.907 | 7.438 | 13.748 | 104.84 | 93.74 | 105.54 | -431.518 eV | 0.37% | 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.