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) | 9.759 | 18.450 | 21.668 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.695 | 17.526 | 20.646 | 90.00 | 90.00 | 90.00 | -2473.095 eV | 1.73% | Download CIF |
| MACE-OFF | Pbca (61) | 9.694 | 18.216 | 21.420 | 90.00 | 90.00 | 90.00 | -266288.194 kJ/mol | 0.51% | Download CIF |
| UMA | Pbca (61) | 9.747 | 18.313 | 21.496 | 90.00 | 90.00 | 90.00 | -2467.774 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.674 | 17.501 | 20.769 | 90.00 | 90.00 | 90.00 | -2473.097 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.715 | 17.376 | 21.086 | 90.00 | 90.00 | 90.00 | -266288.990 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 9.773 | 18.285 | 21.614 | 90.00 | 90.00 | 90.00 | -2467.551 eV | 0.21% | 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.