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) | 10.114 | 5.592 | 11.620 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.995 | 5.581 | 11.434 | 90.00 | 90.00 | 90.00 | -405.163 eV | 0.49% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.025 | 5.747 | 10.519 | 90.00 | 90.00 | 90.00 | -75217.565 kJ/mol | 2.19% | Download CIF |
| UMA Best | Pca21 (29) | 10.219 | 5.632 | 11.716 | 90.00 | 90.00 | 90.00 | -403.336 eV | 0.43% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.031 | 5.388 | 11.709 | 90.00 | 90.00 | 90.00 | -405.157 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.039 | 5.748 | 10.505 | 90.00 | 90.00 | 90.00 | -75217.565 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.326 | 5.478 | 11.830 | 90.00 | 90.00 | 90.00 | -403.339 eV | 0.99% | 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.