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) | 7.831 | 23.979 | 11.464 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.562 | 23.869 | 11.509 | 90.00 | 90.00 | 90.00 | -1448.695 eV | 0.71% | Download CIF |
| MACE-OFF | Pbca (61) | 7.368 | 23.855 | 11.516 | 90.00 | 90.00 | 90.00 | -162093.357 kJ/mol | 1.15% | Download CIF |
| UMA Best | Pbca (61) | 7.834 | 23.994 | 11.470 | 90.00 | 90.00 | 90.00 | -1443.468 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.635 | 24.019 | 11.162 | 90.00 | 90.00 | 90.00 | -1448.630 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.458 | 23.944 | 11.126 | 90.00 | 90.00 | 90.00 | -162093.384 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.876 | 24.201 | 11.219 | 90.00 | 90.00 | 90.00 | -1443.473 eV | 0.61% | 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.