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) | 10.618 | 21.439 | 12.898 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.973 | 18.617 | 14.806 | 90.00 | 90.00 | 90.00 | -1934.669 eV | 5.67% | Download CIF |
| MACE-OFF | Pbca (61) | 10.484 | 20.638 | 12.795 | 90.00 | 90.00 | 90.00 | -243931.736 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pbca (61) | 10.542 | 21.422 | 12.763 | 90.00 | 90.00 | 90.00 | -1926.874 eV | 0.31% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.978 | 18.611 | 14.800 | 90.00 | 90.00 | 90.00 | -1934.668 eV | 5.66% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.497 | 20.635 | 12.786 | 90.00 | 90.00 | 90.00 | -243931.728 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.554 | 21.348 | 12.790 | 90.00 | 90.00 | 90.00 | -1926.746 eV | 0.31% | 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.