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) | 6.096 | 9.838 | 19.837 | 90.00 | 102.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.072 | 9.720 | 19.509 | 90.00 | 99.15 | 90.00 | -778.635 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 6.027 | 9.756 | 19.644 | 90.00 | 102.17 | 90.00 | -89367.444 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 6.100 | 9.843 | 19.842 | 90.00 | 102.29 | 90.00 | -775.003 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.407 | 10.179 | 18.135 | 90.00 | 104.99 | 90.00 | -778.749 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.026 | 9.846 | 19.581 | 90.00 | 105.16 | 90.00 | -89367.366 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.094 | 9.971 | 19.742 | 90.00 | 103.59 | 90.00 | -774.909 eV | 0.43% | 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.