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) | 7.879 | 8.158 | 12.153 | 74.20 | 83.23 | 86.82 | - | - | Download CIF |
| MACE | P-1 (2) | 7.727 | 7.864 | 11.826 | 74.10 | 82.64 | 86.81 | -513.829 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 7.673 | 8.072 | 11.970 | 73.02 | 82.92 | 86.47 | -57290.784 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 7.882 | 8.161 | 12.159 | 74.15 | 83.22 | 86.79 | -511.221 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.763 | 7.767 | 11.858 | 74.10 | 81.80 | 85.66 | -513.803 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.530 | 8.010 | 11.975 | 75.54 | 82.11 | 85.88 | -57290.747 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.753 | 8.078 | 12.253 | 76.37 | 81.54 | 84.84 | -511.101 eV | 1.11% | 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.