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 | P-1 (2) | 10.631 | 12.655 | 14.330 | 109.26 | 103.12 | 104.37 | - | - | Download CIF |
| MACE | P-1 (2) | 10.631 | 11.793 | 13.875 | 108.70 | 105.71 | 103.87 | -1040.258 eV | 2.00% | Download CIF |
| MACE-OFF | P-1 (2) | 10.497 | 12.200 | 13.771 | 106.63 | 104.69 | 105.06 | -120410.156 kJ/mol | 1.91% | Download CIF |
| UMA Best | P-1 (2) | 10.587 | 12.477 | 14.174 | 108.09 | 104.80 | 103.92 | -1038.636 eV | 0.79% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.779 | 11.524 | 13.921 | 106.86 | 106.25 | 103.91 | -1040.065 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.729 | 11.662 | 13.839 | 106.67 | 104.96 | 104.14 | -120410.050 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.835 | 11.866 | 14.131 | 107.82 | 104.62 | 103.88 | -1038.510 eV | 1.91% | 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.