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) | 7.184 | 14.800 | 26.750 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 7.131 | 13.780 | 26.891 | 90.00 | 90.00 | 90.00 | -1840.653 eV | 1.36% | Download CIF |
| MACE-OFF | Pca21 (29) | 6.864 | 14.289 | 26.800 | 90.00 | 90.00 | 90.00 | -215745.907 kJ/mol | 1.35% | Download CIF |
| UMA Best | Pca21 (29) | 7.121 | 14.708 | 26.793 | 90.00 | 90.00 | 90.00 | -1834.186 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbcn (60) | 13.659 | 7.181 | 26.494 | 90.00 | 90.00 | 90.00 | -1840.675 eV | 23.76% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 14.601 | 6.952 | 25.771 | 90.00 | 90.00 | 90.00 | -215745.483 kJ/mol | 26.65% | Download CIF |
| GAFF+UMA | Pca21 (29) | 7.126 | 14.800 | 26.005 | 90.00 | 90.00 | 90.00 | -1833.648 eV | 0.60% | 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.