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) | 10.413 | 15.472 | 19.651 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.335 | 15.270 | 18.979 | 90.00 | 90.00 | 90.00 | -2088.094 eV | 0.91% | Download CIF |
| MACE-OFF | Pbca (61) | 10.258 | 15.179 | 18.752 | 90.00 | 90.00 | 90.00 | -229118.994 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pbca (61) | 10.304 | 15.423 | 19.485 | 90.00 | 90.00 | 90.00 | -2078.191 eV | 0.37% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.184 | 15.113 | 17.483 | 90.00 | 90.00 | 90.00 | -2089.188 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.413 | 15.099 | 18.396 | 90.00 | 90.00 | 90.00 | -229119.060 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.341 | 15.357 | 19.461 | 90.00 | 90.00 | 90.00 | -2078.177 eV | 0.40% | 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.