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) | 16.875 | 8.018 | 11.219 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 16.323 | 8.524 | 10.717 | 90.00 | 90.00 | 90.00 | -1028.898 eV | 2.34% | Download CIF |
| MACE-OFF | Pca21 (29) | 16.773 | 7.817 | 11.261 | 90.00 | 90.00 | 90.00 | -133889.647 kJ/mol | 0.58% | Download CIF |
| UMA Best | Pca21 (29) | 16.844 | 8.051 | 11.206 | 90.00 | 90.00 | 90.00 | -1025.611 eV | 0.12% | Download CIF |
| GAFF+MACE | Pca21 (29) | 16.322 | 8.528 | 10.712 | 90.00 | 90.00 | 90.00 | -1028.898 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 16.655 | 7.766 | 11.273 | 90.00 | 90.00 | 90.00 | -133889.733 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | Pca21 (29) | 16.715 | 7.960 | 11.341 | 90.00 | 90.00 | 90.00 | -1025.570 eV | 0.46% | 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.