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) | 6.027 | 17.991 | 13.864 | 90.00 | 90.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.981 | 17.713 | 13.601 | 90.00 | 90.90 | 90.00 | -1013.572 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 5.777 | 17.588 | 13.560 | 90.00 | 92.71 | 90.00 | -87949.906 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 6.075 | 17.922 | 13.950 | 90.00 | 90.71 | 90.00 | -1009.107 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.818 | 18.054 | 13.779 | 90.00 | 90.94 | 90.00 | -1013.421 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.703 | 17.625 | 13.576 | 90.00 | 91.83 | 90.00 | -87949.876 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.949 | 17.985 | 13.880 | 90.00 | 91.39 | 90.00 | -1009.342 eV | 0.32% | 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.