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) | 8.051 | 15.173 | 14.470 | 90.00 | 105.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.938 | 15.006 | 14.310 | 90.00 | 103.46 | 90.00 | -1163.795 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 7.915 | 15.038 | 14.387 | 90.00 | 106.24 | 90.00 | -141148.413 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 8.054 | 15.184 | 14.472 | 90.00 | 105.75 | 90.00 | -1161.709 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.062 | 14.758 | 14.308 | 90.00 | 102.46 | 90.00 | -1163.785 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.876 | 14.881 | 14.362 | 90.00 | 108.20 | 90.00 | -141148.507 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.088 | 15.414 | 14.345 | 90.00 | 106.01 | 90.00 | -1161.514 eV | 0.51% | 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.