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 (4) | 8.543 | 6.948 | 8.778 | 90.00 | 102.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.822 | 7.387 | 8.299 | 90.00 | 107.25 | 90.00 | -336.300 eV | 3.81% | Download CIF |
| MACE-OFF Best | P21 (4) | 8.678 | 6.893 | 8.815 | 90.00 | 102.67 | 90.00 | -65101.534 kJ/mol | 0.49% | Download CIF |
| UMA | P21 (4) | 8.655 | 7.077 | 8.921 | 90.00 | 102.25 | 90.00 | -333.369 eV | 0.82% | Download CIF |
| GAFF+MACE | P21 (4) | 7.316 | 8.928 | 7.770 | 90.00 | 107.54 | 90.00 | -335.196 eV | 9.53% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.682 | 9.071 | 7.891 | 90.00 | 107.91 | 90.00 | -65100.994 kJ/mol | 8.96% | Download CIF |
| GAFF+UMA | P21 (4) | 7.907 | 9.183 | 7.982 | 90.00 | 106.48 | 90.00 | -332.637 eV | 8.49% | 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.