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) | 6.566 | 8.549 | 19.960 | 90.00 | 92.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.543 | 8.296 | 19.576 | 90.00 | 93.54 | 90.00 | -784.632 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 6.588 | 8.411 | 19.548 | 90.00 | 93.02 | 90.00 | -82790.372 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 6.605 | 8.531 | 19.931 | 90.00 | 92.77 | 90.00 | -780.450 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.548 | 8.278 | 19.541 | 90.00 | 93.77 | 90.00 | -784.615 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.715 | 8.407 | 19.744 | 90.00 | 91.19 | 90.00 | -82790.293 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.815 | 8.505 | 20.118 | 90.00 | 91.79 | 90.00 | -779.926 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.