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) | 24.359 | 9.255 | 10.958 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 24.359 | 9.147 | 10.741 | 90.00 | 90.00 | 90.00 | -1589.441 eV | 0.53% | Download CIF |
| MACE-OFF | Pca21 (29) | 23.966 | 9.032 | 10.740 | 90.00 | 90.00 | 90.00 | -170841.762 kJ/mol | 1.00% | Download CIF |
| UMA Best | Pca21 (29) | 24.363 | 9.257 | 10.959 | 90.00 | 90.00 | 90.00 | -1582.929 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 24.318 | 9.142 | 10.770 | 90.00 | 90.00 | 90.00 | -1589.038 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 23.979 | 9.006 | 10.729 | 90.00 | 90.00 | 90.00 | -170841.775 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pca21 (29) | 24.273 | 9.222 | 10.871 | 90.00 | 90.00 | 90.00 | -1582.820 eV | 0.25% | 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.