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) | 10.719 | 12.073 | 27.985 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.742 | 11.750 | 28.027 | 90.00 | 90.00 | 90.00 | -2461.367 eV | 0.51% | Download CIF |
| MACE-OFF | Pbca (61) | 10.564 | 11.940 | 27.795 | 90.00 | 90.00 | 90.00 | -250212.234 kJ/mol | 0.54% | Download CIF |
| UMA Best | Pbca (61) | 10.701 | 12.023 | 27.855 | 90.00 | 90.00 | 90.00 | -2451.748 eV | 0.17% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.999 | 28.755 | 11.037 | 90.00 | 90.00 | 90.00 | -2461.898 eV | 33.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.541 | 11.188 | 28.708 | 90.00 | 90.00 | 90.00 | -250212.715 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.836 | 11.891 | 27.783 | 90.00 | 90.00 | 90.00 | -2451.419 eV | 0.56% | 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.