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) | 7.685 | 18.935 | 13.942 | 90.00 | 95.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.631 | 18.898 | 13.916 | 90.00 | 95.86 | 90.00 | -1421.837 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 7.629 | 18.416 | 13.835 | 90.00 | 96.07 | 90.00 | -147742.318 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 7.687 | 18.941 | 13.949 | 90.00 | 95.16 | 90.00 | -1418.469 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.581 | 18.771 | 14.057 | 90.00 | 97.05 | 90.00 | -1421.751 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.573 | 18.384 | 13.956 | 90.00 | 96.63 | 90.00 | -147742.318 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.593 | 18.918 | 14.169 | 90.00 | 95.78 | 90.00 | -1418.475 eV | 0.54% | 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.