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) | 26.218 | 7.370 | 7.061 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 25.571 | 7.179 | 6.996 | 90.00 | 90.00 | 90.00 | -931.651 eV | 1.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 25.440 | 7.376 | 6.803 | 90.00 | 90.00 | 90.00 | -103832.067 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pca21 (29) | 26.056 | 7.323 | 7.008 | 90.00 | 90.00 | 90.00 | -927.980 eV | 0.33% | Download CIF |
| GAFF+MACE | Pca21 (29) | 25.504 | 7.064 | 7.095 | 90.00 | 90.00 | 90.00 | -931.667 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 25.406 | 7.321 | 6.876 | 90.00 | 90.00 | 90.00 | -103832.037 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pca21 (29) | 25.810 | 7.316 | 7.028 | 90.00 | 90.00 | 90.00 | -927.937 eV | 0.46% | 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.