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) | 14.183 | 11.422 | 17.031 | 90.00 | 111.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.170 | 11.333 | 16.876 | 90.00 | 111.70 | 90.00 | -1784.248 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 14.033 | 11.158 | 16.817 | 90.00 | 112.14 | 90.00 | -185409.609 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 14.148 | 11.392 | 17.004 | 90.00 | 111.86 | 90.00 | -1775.397 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.211 | 11.345 | 16.639 | 90.00 | 112.26 | 90.00 | -1784.097 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.026 | 11.245 | 16.666 | 90.00 | 112.83 | 90.00 | -185409.635 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.029 | 11.406 | 17.007 | 90.00 | 111.73 | 90.00 | -1775.318 eV | 0.25% | 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.