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 | C2/c (15) | 32.067 | 9.006 | 22.797 | 90.00 | 129.94 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.460 | 8.921 | 22.915 | 90.00 | 131.80 | 90.00 | -3238.717 eV | 0.73% | Download CIF |
| MACE-OFF | C2/c (15) | 31.609 | 8.982 | 22.618 | 90.00 | 130.82 | 90.00 | -374135.287 kJ/mol | 0.49% | Download CIF |
| UMA Best | C2/c (15) | 31.936 | 9.043 | 22.676 | 90.00 | 130.39 | 90.00 | -3226.422 eV | 0.27% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.279 | 8.971 | 22.794 | 90.00 | 131.56 | 90.00 | -3238.710 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.419 | 8.927 | 22.500 | 90.00 | 130.74 | 90.00 | -374135.265 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.746 | 8.966 | 22.725 | 90.00 | 129.86 | 90.00 | -3225.955 eV | 0.30% | 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.