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) | 7.334 | 11.625 | 11.236 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 6.413 | 11.471 | 10.819 | 90.00 | 90.00 | 90.00 | -679.149 eV | 2.93% | Download CIF |
| MACE-OFF | Pca21 (29) | 6.548 | 11.147 | 12.840 | 90.00 | 90.00 | 90.00 | -94209.131 kJ/mol | 4.85% | Download CIF |
| UMA Best | Pca21 (29) | 7.375 | 11.665 | 11.265 | 90.00 | 90.00 | 90.00 | -670.547 eV | 0.19% | Download CIF |
| GAFF+MACE | Pca21 (29) | 6.481 | 11.413 | 10.768 | 90.00 | 90.00 | 90.00 | -679.099 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 6.748 | 11.259 | 12.364 | 90.00 | 90.00 | 90.00 | -94208.979 kJ/mol | 3.53% | Download CIF |
| GAFF+UMA | Pca21 (29) | 7.389 | 11.658 | 11.264 | 90.00 | 90.00 | 90.00 | -670.372 eV | 0.21% | 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.