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) | 7.072 | 7.814 | 28.589 | 90.00 | 102.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.945 | 7.781 | 27.974 | 90.00 | 102.60 | 90.00 | -1018.927 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 6.877 | 7.687 | 27.793 | 90.00 | 100.64 | 90.00 | -123945.458 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.061 | 7.796 | 28.528 | 90.00 | 102.51 | 90.00 | -1014.241 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.866 | 7.788 | 27.985 | 90.00 | 102.39 | 90.00 | -1018.922 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.854 | 7.691 | 27.839 | 90.00 | 100.79 | 90.00 | -123945.369 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.955 | 7.777 | 28.449 | 90.00 | 102.07 | 90.00 | -1014.184 eV | 0.48% | 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.