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 | Pbcn (60) | 11.895 | 17.000 | 21.746 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 11.865 | 16.541 | 20.920 | 90.00 | 90.00 | 90.00 | -2902.098 eV | 1.13% | Download CIF |
| MACE-OFF | Pbcn (60) | 11.798 | 16.613 | 21.191 | 90.00 | 90.00 | 90.00 | -336735.891 kJ/mol | 0.94% | Download CIF |
| UMA Best | Pbcn (60) | 11.920 | 16.918 | 21.645 | 90.00 | 90.00 | 90.00 | -2889.372 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbcn (60) | 11.588 | 16.161 | 20.382 | 90.00 | 90.00 | 90.00 | -2903.017 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 11.663 | 16.830 | 21.106 | 90.00 | 90.00 | 90.00 | -336735.419 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbcn (60) | 11.808 | 17.162 | 21.446 | 90.00 | 90.00 | 90.00 | -2888.482 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.