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) | 6.064 | 10.025 | 19.240 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.008 | 9.947 | 18.902 | 90.00 | 90.00 | 90.00 | -818.341 eV | 0.58% | Download CIF |
| MACE-OFF | P212121 (19) | 5.983 | 9.931 | 18.771 | 90.00 | 90.00 | 90.00 | -105781.155 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 6.067 | 10.031 | 19.246 | 90.00 | 90.00 | 90.00 | -816.406 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.977 | 9.882 | 19.026 | 90.00 | 90.00 | 90.00 | -818.317 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.948 | 9.896 | 18.904 | 90.00 | 90.00 | 90.00 | -105781.124 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.990 | 9.973 | 19.693 | 90.00 | 90.00 | 90.00 | -816.225 eV | 0.68% | 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.