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) | 21.634 | 3.829 | 26.660 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 21.439 | 3.822 | 26.232 | 90.00 | 90.00 | 90.00 | -1441.501 eV | 0.45% | Download CIF |
| MACE-OFF | Pca21 (29) | 20.880 | 3.730 | 26.536 | 90.00 | 90.00 | 90.00 | -173922.632 kJ/mol | 1.09% | Download CIF |
| UMA Best | Pca21 (29) | 21.641 | 3.829 | 26.685 | 90.00 | 90.00 | 90.00 | -1438.162 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 21.324 | 3.907 | 25.779 | 90.00 | 90.00 | 90.00 | -1441.700 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 20.590 | 3.761 | 26.736 | 90.00 | 90.00 | 90.00 | -173922.660 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.930 | 3.820 | 26.958 | 90.00 | 90.00 | 90.00 | -1437.735 eV | 0.76% | 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.