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 | P212121 (19) | 7.482 | 12.227 | 17.868 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.830 | 12.232 | 18.276 | 90.00 | 90.00 | 90.00 | -1077.672 eV | 1.84% | Download CIF |
| MACE-OFF | P212121 (19) | 7.404 | 12.086 | 17.729 | 90.00 | 90.00 | 90.00 | -139033.039 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 7.485 | 12.233 | 17.877 | 90.00 | 90.00 | 90.00 | -1074.544 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.782 | 12.312 | 18.301 | 90.00 | 90.00 | 90.00 | -1077.714 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.922 | 12.801 | 17.964 | 90.00 | 90.00 | 90.00 | -139032.769 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.966 | 13.125 | 18.103 | 90.00 | 90.00 | 90.00 | -1074.026 eV | 2.59% | 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.