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) | 5.998 | 9.048 | 13.244 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.957 | 8.905 | 12.959 | 90.00 | 90.00 | 90.00 | -465.846 eV | 0.74% | Download CIF |
| MACE-OFF | P212121 (19) | 5.859 | 8.925 | 13.061 | 90.00 | 90.00 | 90.00 | -78048.411 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 6.043 | 9.120 | 13.333 | 90.00 | 90.00 | 90.00 | -464.882 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.630 | 10.013 | 12.162 | 90.00 | 90.00 | 90.00 | -465.923 eV | 4.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.666 | 9.210 | 12.979 | 90.00 | 90.00 | 90.00 | -78048.409 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.659 | 11.081 | 11.548 | 90.00 | 90.00 | 90.00 | -464.672 eV | 6.82% | 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.