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) | 6.690 | 24.410 | 16.214 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 6.965 | 23.616 | 15.614 | 90.00 | 90.00 | 90.00 | -1724.991 eV | 1.84% | Download CIF |
| MACE-OFF | Pca21 (29) | 6.374 | 23.928 | 16.064 | 90.00 | 90.00 | 90.00 | -183139.716 kJ/mol | 1.27% | Download CIF |
| UMA Best | Pca21 (29) | 6.648 | 24.269 | 16.175 | 90.00 | 90.00 | 90.00 | -1719.959 eV | 0.24% | Download CIF |
| GAFF+MACE | Pca21 (29) | 6.976 | 23.409 | 15.834 | 90.00 | 90.00 | 90.00 | -1725.044 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 6.392 | 23.645 | 16.110 | 90.00 | 90.00 | 90.00 | -183139.826 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | Pca21 (29) | 6.608 | 24.178 | 16.342 | 90.00 | 90.00 | 90.00 | -1719.577 eV | 0.49% | 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.