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 | P21/c (14) | 10.076 | 11.618 | 14.785 | 90.00 | 130.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.159 | 10.834 | 15.101 | 90.00 | 131.74 | 90.00 | -857.844 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 9.831 | 11.161 | 14.580 | 90.00 | 130.57 | 90.00 | -93624.523 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 10.022 | 11.508 | 14.693 | 90.00 | 130.12 | 90.00 | -853.753 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.107 | 10.768 | 15.208 | 90.00 | 131.54 | 90.00 | -857.879 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.684 | 10.969 | 14.727 | 90.00 | 130.39 | 90.00 | -93624.500 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.875 | 11.293 | 15.118 | 90.00 | 130.18 | 90.00 | -853.631 eV | 1.18% | 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.