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) | 20.015 | 7.745 | 7.218 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 17.463 | 7.589 | 7.852 | 90.00 | 90.00 | 90.00 | -739.678 eV | 3.93% | Download CIF |
| MACE-OFF | Pca21 (29) | 19.563 | 7.752 | 6.985 | 90.00 | 90.00 | 90.00 | -90711.527 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pca21 (29) | 19.980 | 7.716 | 7.229 | 90.00 | 90.00 | 90.00 | -738.799 eV | 0.12% | Download CIF |
| GAFF+MACE | Pca21 (29) | 17.455 | 7.550 | 7.966 | 90.00 | 90.00 | 90.00 | -739.688 eV | 4.28% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 19.760 | 7.705 | 6.926 | 90.00 | 90.00 | 90.00 | -90711.533 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.025 | 7.617 | 7.293 | 90.00 | 90.00 | 90.00 | -738.797 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.