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) | 16.096 | 4.050 | 18.922 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.523 | 4.006 | 18.681 | 90.00 | 90.00 | 90.00 | -816.268 eV | 0.99% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.768 | 3.777 | 18.767 | 90.00 | 90.00 | 90.00 | -97709.317 kJ/mol | 1.60% | Download CIF |
| UMA Best | Pca21 (29) | 16.058 | 3.948 | 18.888 | 90.00 | 90.00 | 90.00 | -813.643 eV | 0.49% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.424 | 3.980 | 18.676 | 90.00 | 90.00 | 90.00 | -816.264 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.694 | 3.781 | 18.789 | 90.00 | 90.00 | 90.00 | -97709.325 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.879 | 3.969 | 18.939 | 90.00 | 90.00 | 90.00 | -813.558 eV | 0.57% | 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.