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) | 7.941 | 16.135 | 11.232 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 7.189 | 15.196 | 11.190 | 90.00 | 90.00 | 90.00 | -883.536 eV | 2.61% | Download CIF |
| MACE-OFF | Pbcn (60) | 7.482 | 16.026 | 11.773 | 90.00 | 90.00 | 90.00 | -156109.871 kJ/mol | 1.88% | Download CIF |
| UMA Best | Pbcn (60) | 7.953 | 16.221 | 11.236 | 90.00 | 90.00 | 90.00 | -869.207 eV | 0.12% | Download CIF |
| GAFF+MACE | Pbcn (60) | 7.280 | 15.298 | 11.070 | 90.00 | 90.00 | 90.00 | -883.474 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 7.432 | 16.202 | 11.689 | 90.00 | 90.00 | 90.00 | -156109.858 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | Pbcn (60) | 7.869 | 16.822 | 10.872 | 90.00 | 90.00 | 90.00 | -869.150 eV | 1.39% | 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.