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 | Pbca (61) | 7.867 | 49.947 | 8.422 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.792 | 50.065 | 8.267 | 90.00 | 90.00 | 90.00 | -2234.308 eV | 0.51% | Download CIF |
| MACE-OFF | Pbca (61) | 7.420 | 50.667 | 8.133 | 90.00 | 90.00 | 90.00 | -262137.034 kJ/mol | 1.76% | Download CIF |
| UMA | Pbca (61) | 7.721 | 50.282 | 8.356 | 90.00 | 90.00 | 90.00 | -2227.829 eV | 0.55% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.174 | 8.325 | 47.374 | 90.00 | 90.00 | 90.00 | -2234.958 eV | 91.62% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.504 | 50.055 | 8.133 | 90.00 | 90.00 | 90.00 | -262136.946 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 7.859 | 49.509 | 8.345 | 90.00 | 90.00 | 90.00 | -2227.571 eV | 0.32% | 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.