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) | 8.185 | 14.756 | 15.092 | 90.00 | 121.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.137 | 13.866 | 14.839 | 90.00 | 121.70 | 90.00 | -1011.644 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 8.263 | 13.898 | 14.928 | 90.00 | 123.31 | 90.00 | -120345.493 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 8.219 | 14.516 | 15.105 | 90.00 | 122.25 | 90.00 | -1007.447 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.159 | 13.727 | 14.858 | 90.00 | 121.39 | 90.00 | -1011.656 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.345 | 13.692 | 14.959 | 90.00 | 123.05 | 90.00 | -120345.499 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.323 | 14.116 | 15.191 | 90.00 | 122.27 | 90.00 | -1007.472 eV | 1.16% | 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.