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) | 8.457 | 15.167 | 19.340 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.212 | 14.618 | 19.029 | 90.00 | 90.00 | 90.00 | -1619.304 eV | 1.35% | Download CIF |
| MACE-OFF | Pbca (61) | 8.213 | 14.637 | 19.002 | 90.00 | 90.00 | 90.00 | -178991.853 kJ/mol | 1.36% | Download CIF |
| UMA Best | Pbca (61) | 8.373 | 14.938 | 19.329 | 90.00 | 90.00 | 90.00 | -1606.596 eV | 0.43% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.186 | 14.556 | 19.032 | 90.00 | 90.00 | 90.00 | -1619.312 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.291 | 14.729 | 18.564 | 90.00 | 90.00 | 90.00 | -178991.850 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.448 | 14.956 | 19.025 | 90.00 | 90.00 | 90.00 | -1606.367 eV | 0.52% | 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.