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) | 12.922 | 11.858 | 7.149 | 90.00 | 96.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.663 | 11.806 | 7.073 | 90.00 | 96.86 | 90.00 | -750.982 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 12.930 | 11.871 | 6.907 | 90.00 | 96.72 | 90.00 | -103222.686 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 12.977 | 11.911 | 7.192 | 90.00 | 96.58 | 90.00 | -746.554 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.633 | 11.542 | 7.109 | 90.00 | 91.77 | 90.00 | -750.935 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.932 | 11.869 | 6.920 | 90.00 | 93.80 | 90.00 | -103222.553 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.016 | 11.724 | 7.241 | 90.00 | 92.10 | 90.00 | -746.448 eV | 0.94% | 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.