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) | 10.283 | 9.526 | 7.999 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 10.156 | 9.469 | 7.963 | 90.00 | 90.00 | 90.00 | -530.682 eV | 0.38% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.124 | 9.319 | 7.923 | 90.00 | 90.00 | 90.00 | -71976.798 kJ/mol | 0.78% | Download CIF |
| UMA Best | Pca21 (29) | 10.283 | 9.559 | 8.000 | 90.00 | 90.00 | 90.00 | -529.320 eV | 0.06% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.054 | 9.539 | 7.941 | 90.00 | 90.00 | 90.00 | -530.678 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.099 | 9.357 | 7.920 | 90.00 | 90.00 | 90.00 | -71976.785 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.068 | 9.810 | 7.937 | 90.00 | 90.00 | 90.00 | -529.313 eV | 0.97% | 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.