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 | Pbcn (60) | 18.108 | 9.603 | 16.749 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 16.881 | 9.739 | 16.747 | 90.00 | 90.00 | 90.00 | -1877.790 eV | 1.37% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.778 | 9.430 | 16.546 | 90.00 | 90.00 | 90.00 | -296337.075 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbcn (60) | 18.116 | 9.608 | 16.758 | 90.00 | 90.00 | 90.00 | -1859.064 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbcn (60) | 17.394 | 9.492 | 16.890 | 90.00 | 90.00 | 90.00 | -1878.429 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 17.807 | 9.504 | 16.576 | 90.00 | 90.00 | 90.00 | -296336.713 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | Pbcn (60) | 18.391 | 9.489 | 16.937 | 90.00 | 90.00 | 90.00 | -1858.743 eV | 0.65% | 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.