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 | P-1 (2) | 8.672 | 11.723 | 11.784 | 104.77 | 103.94 | 97.00 | - | - | Download CIF |
| MACE | P-1 (2) | 8.557 | 11.378 | 11.579 | 107.64 | 96.32 | 103.30 | -721.123 eV | 2.56% | Download CIF |
| MACE-OFF | P-1 (2) | 8.525 | 11.358 | 11.416 | 105.31 | 96.00 | 106.01 | -72133.062 kJ/mol | 2.94% | Download CIF |
| UMA Best | P-1 (2) | 8.676 | 11.727 | 11.792 | 104.77 | 103.98 | 96.97 | -718.133 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.521 | 11.468 | 11.533 | 108.39 | 96.33 | 103.12 | -721.109 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.501 | 11.392 | 11.478 | 104.79 | 105.87 | 94.87 | -72133.010 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.595 | 11.550 | 11.713 | 104.38 | 104.71 | 95.12 | -718.133 eV | 0.78% | 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.