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) | 5.197 | 9.615 | 16.423 | 90.00 | 96.44 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.238 | 9.654 | 16.602 | 90.00 | 93.39 | 90.00 | -541.159 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 5.012 | 9.547 | 16.602 | 90.00 | 97.16 | 90.00 | -88725.075 kJ/mol | 0.96% | Download CIF |
| UMA | P21/c (14) | 5.227 | 9.728 | 16.648 | 90.00 | 94.66 | 90.00 | -538.129 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.207 | 9.641 | 16.854 | 90.00 | 92.81 | 90.00 | -541.145 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.966 | 9.514 | 16.846 | 90.00 | 96.85 | 90.00 | -88725.066 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.054 | 9.718 | 17.362 | 90.00 | 94.41 | 90.00 | -538.114 eV | 1.78% | 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.