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) | 3.815 | 11.257 | 16.904 | 72.46 | 85.03 | 84.47 | - | - | Download CIF |
| MACE | P-1 (2) | 3.788 | 11.340 | 17.044 | 70.98 | 88.38 | 85.87 | -481.516 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 3.717 | 10.922 | 16.769 | 71.46 | 86.35 | 85.10 | -56016.685 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 3.839 | 11.094 | 16.988 | 71.86 | 85.68 | 84.46 | -480.015 eV | 0.55% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.834 | 11.214 | 17.060 | 71.46 | 86.35 | 86.77 | -481.478 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.736 | 11.085 | 16.547 | 108.70 | 90.94 | 95.67 | -56016.655 kJ/mol | 5.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.854 | 11.226 | 16.846 | 109.37 | 90.68 | 95.78 | -480.006 eV | 5.26% | 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.