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) | 15.187 | 6.268 | 14.297 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.275 | 6.122 | 14.065 | 90.00 | 90.00 | 90.00 | -910.966 eV | 0.76% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.801 | 6.144 | 13.898 | 90.00 | 90.00 | 90.00 | -109594.143 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pca21 (29) | 15.241 | 6.233 | 14.142 | 90.00 | 90.00 | 90.00 | -910.625 eV | 0.33% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.494 | 5.965 | 14.090 | 90.00 | 90.00 | 90.00 | -910.972 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.888 | 5.967 | 14.299 | 90.00 | 90.00 | 90.00 | -109594.058 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.239 | 5.982 | 14.703 | 90.00 | 90.00 | 90.00 | -910.468 eV | 1.29% | 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.