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) | 11.866 | 11.883 | 6.393 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 12.550 | 11.561 | 6.423 | 90.00 | 90.00 | 90.00 | -625.127 eV | 1.49% | Download CIF |
| MACE-OFF | Pnma (62) | 12.094 | 11.600 | 6.433 | 90.00 | 90.00 | 90.00 | -90331.818 kJ/mol | 0.82% | Download CIF |
| UMA Best | Pnma (62) | 11.955 | 12.077 | 6.372 | 90.00 | 90.00 | 90.00 | -626.385 eV | 0.45% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.818 | 11.476 | 11.813 | 90.00 | 90.00 | 90.00 | -624.792 eV | 21.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.466 | 11.737 | 12.011 | 90.00 | 90.00 | 90.00 | -90331.703 kJ/mol | 22.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.361 | 11.887 | 12.184 | 90.00 | 90.00 | 90.00 | -626.343 eV | 22.83% | 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.