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) | 12.975 | 23.553 | 28.137 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.704 | 23.504 | 27.195 | 90.00 | 90.00 | 90.00 | -5728.747 eV | 0.94% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.632 | 23.501 | 27.259 | 90.00 | 90.00 | 90.00 | -609426.292 kJ/mol | 1.00% | Download CIF |
| UMA Best | Pca21 (29) | 12.859 | 23.570 | 27.869 | 90.00 | 90.00 | 90.00 | -5698.037 eV | 0.32% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.738 | 23.494 | 27.099 | 90.00 | 90.00 | 90.00 | -5734.875 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.693 | 23.368 | 27.022 | 90.00 | 90.00 | 90.00 | -609431.407 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.908 | 23.503 | 27.759 | 90.00 | 90.00 | 90.00 | -5703.637 eV | 0.35% | 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.