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) | 11.027 | 6.121 | 17.524 | 90.00 | 103.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.836 | 5.979 | 17.171 | 90.00 | 102.95 | 90.00 | -819.811 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 10.643 | 5.985 | 16.792 | 90.00 | 102.62 | 90.00 | -86941.732 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 10.982 | 6.071 | 17.375 | 90.00 | 103.56 | 90.00 | -817.013 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.785 | 5.964 | 17.099 | 90.00 | 102.54 | 90.00 | -819.804 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.781 | 5.943 | 17.055 | 90.00 | 102.90 | 90.00 | -86941.628 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.062 | 6.055 | 17.292 | 90.00 | 104.16 | 90.00 | -816.922 eV | 0.49% | 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.