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) | 22.256 | 7.904 | 7.425 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 20.909 | 7.805 | 7.595 | 90.00 | 90.00 | 90.00 | -851.466 eV | 1.60% | Download CIF |
| MACE-OFF | Pca21 (29) | 21.760 | 7.943 | 7.072 | 90.00 | 90.00 | 90.00 | -99574.608 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pca21 (29) | 22.102 | 7.887 | 7.331 | 90.00 | 90.00 | 90.00 | -849.871 eV | 0.36% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.904 | 7.798 | 7.584 | 90.00 | 90.00 | 90.00 | -851.461 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.582 | 7.921 | 7.098 | 90.00 | 90.00 | 90.00 | -99574.619 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Pca21 (29) | 22.191 | 7.919 | 7.243 | 90.00 | 90.00 | 90.00 | -849.869 eV | 0.49% | 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.