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) | 14.065 | 5.670 | 9.896 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.497 | 5.248 | 10.115 | 90.00 | 90.00 | 90.00 | -421.518 eV | 3.31% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 14.161 | 5.647 | 9.820 | 90.00 | 90.00 | 90.00 | -91898.858 kJ/mol | 0.31% | Download CIF |
| UMA | Pca21 (29) | 14.248 | 5.755 | 10.037 | 90.00 | 90.00 | 90.00 | -491.660 eV | 0.70% | Download CIF |
| GAFF+MACE | Pca21 (29) | 13.683 | 5.514 | 10.084 | 90.00 | 90.00 | 90.00 | -494.048 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.133 | 5.543 | 9.834 | 90.00 | 90.00 | 90.00 | -92119.920 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.288 | 5.755 | 10.017 | 90.00 | 90.00 | 90.00 | -491.638 eV | 0.72% | 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.