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) | 15.417 | 9.216 | 9.848 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 15.417 | 9.216 | 9.848 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.124 | 8.926 | 9.997 | 90.00 | 90.00 | 90.00 | -123699.519 kJ/mol | 1.09% | Download CIF |
| UMA | Pca21 (29) | 15.356 | 9.194 | 9.826 | 90.00 | 90.00 | 90.00 | -934.294 eV | 0.14% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.417 | 9.216 | 9.848 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.062 | 8.979 | 9.871 | 90.00 | 90.00 | 90.00 | -123699.682 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.990 | 9.196 | 10.004 | 90.00 | 90.00 | 90.00 | -934.184 eV | 0.76% | 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.