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) | 21.897 | 7.995 | 7.167 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 20.910 | 7.813 | 7.581 | 90.00 | 90.00 | 90.00 | -851.457 eV | 2.09% | Download CIF |
| MACE-OFF | Pca21 (29) | 21.538 | 7.974 | 7.064 | 90.00 | 90.00 | 90.00 | -99574.648 kJ/mol | 0.56% | Download CIF |
| UMA Best | Pca21 (29) | 21.985 | 7.945 | 7.251 | 90.00 | 90.00 | 90.00 | -849.872 eV | 0.37% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.906 | 7.798 | 7.583 | 90.00 | 90.00 | 90.00 | -851.460 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.583 | 7.920 | 7.098 | 90.00 | 90.00 | 90.00 | -99574.618 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | Pca21 (29) | 22.192 | 7.920 | 7.243 | 90.00 | 90.00 | 90.00 | -849.869 eV | 0.56% | 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.