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) | 10.025 | 12.004 | 13.898 | 90.00 | 109.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.860 | 11.201 | 14.601 | 90.00 | 122.84 | 90.00 | -996.760 eV | 6.21% | Download CIF |
| MACE-OFF | P21/c (14) | 10.280 | 11.791 | 13.698 | 90.00 | 109.68 | 90.00 | -167984.796 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 10.149 | 12.116 | 14.037 | 90.00 | 109.95 | 90.00 | -993.441 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.590 | 10.796 | 14.858 | 90.00 | 124.04 | 90.00 | -996.823 eV | 8.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.249 | 11.823 | 13.709 | 90.00 | 109.81 | 90.00 | -167984.792 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.244 | 12.094 | 14.097 | 90.00 | 110.57 | 90.00 | -993.449 eV | 0.79% | 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.