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 | Pca21 (29) | 25.930 | 3.829 | 11.659 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 25.686 | 3.809 | 11.334 | 90.00 | 90.00 | 90.00 | -764.961 eV | 0.71% | Download CIF |
| MACE-OFF | Pca21 (29) | 25.717 | 3.796 | 11.625 | 90.00 | 90.00 | 90.00 | -115033.128 kJ/mol | 0.33% | Download CIF |
| UMA Best | Pca21 (29) | 25.932 | 3.830 | 11.666 | 90.00 | 90.00 | 90.00 | -762.126 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 26.099 | 3.676 | 12.200 | 90.00 | 90.00 | 90.00 | -764.249 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 25.904 | 3.499 | 12.766 | 90.00 | 90.00 | 90.00 | -115032.964 kJ/mol | 3.03% | Download CIF |
| GAFF+UMA | Pca21 (29) | 25.743 | 3.847 | 12.000 | 90.00 | 90.00 | 90.00 | -762.119 eV | 0.69% | 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.