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 | Pnma (62) | 5.431 | 5.797 | 13.800 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 5.869 | 5.436 | 14.371 | 90.00 | 90.00 | 90.00 | -249.672 eV | 3.07% | Download CIF |
| MACE-OFF | Pnma (62) | 5.765 | 5.286 | 13.674 | 90.00 | 90.00 | 90.00 | -48114.571 kJ/mol | 2.65% | Download CIF |
| UMA Best | Pnma (62) | 5.434 | 5.797 | 13.814 | 90.00 | 90.00 | 90.00 | -248.062 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.457 | 5.906 | 15.164 | 90.00 | 110.59 | 90.00 | -249.668 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.634 | 5.564 | 14.512 | 90.00 | 110.22 | 90.00 | -48114.542 kJ/mol | 4.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.841 | 5.475 | 14.713 | 90.00 | 112.62 | 90.00 | -248.049 eV | 5.38% | 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.