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) | 8.046 | 9.652 | 10.026 | 84.04 | 68.74 | 69.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.890 | 9.648 | 10.150 | 85.59 | 69.84 | 67.71 | -466.611 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 8.002 | 9.424 | 9.981 | 82.45 | 67.76 | 67.71 | -51919.222 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 8.055 | 9.659 | 10.037 | 84.02 | 68.72 | 69.76 | -465.628 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.930 | 9.933 | 10.184 | 82.02 | 67.97 | 67.39 | -466.400 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.910 | 9.795 | 9.903 | 82.56 | 68.18 | 66.22 | -51919.154 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.987 | 9.965 | 10.202 | 82.36 | 67.49 | 67.38 | -465.538 eV | 1.45% | 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.