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 | P212121 (19) | 7.244 | 8.278 | 40.038 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.964 | 8.341 | 39.429 | 90.00 | 90.00 | 90.00 | -1654.791 eV | 1.02% | Download CIF |
| MACE-OFF | P212121 (19) | 7.099 | 8.061 | 39.806 | 90.00 | 90.00 | 90.00 | -169378.031 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 7.245 | 8.279 | 40.043 | 90.00 | 90.00 | 90.00 | -1645.407 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.950 | 8.359 | 39.504 | 90.00 | 90.00 | 90.00 | -1654.800 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.077 | 8.149 | 39.912 | 90.00 | 90.00 | 90.00 | -169377.974 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.135 | 8.388 | 40.402 | 90.00 | 90.00 | 90.00 | -1645.312 eV | 0.62% | 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.