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) | 17.866 | 8.368 | 33.920 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 17.186 | 8.373 | 32.601 | 90.00 | 90.00 | 90.00 | -3288.357 eV | 1.29% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.678 | 8.213 | 33.413 | 90.00 | 90.00 | 90.00 | -417560.752 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pbcn (60) | 17.687 | 8.383 | 33.946 | 90.00 | 90.00 | 90.00 | -3271.254 eV | 0.21% | Download CIF |
| GAFF+MACE | Pbcn (60) | 17.018 | 8.418 | 32.838 | 90.00 | 90.00 | 90.00 | -3288.308 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 17.381 | 8.190 | 33.327 | 90.00 | 90.00 | 90.00 | -417560.782 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pbcn (60) | 17.599 | 8.403 | 33.770 | 90.00 | 90.00 | 90.00 | -3271.062 eV | 0.39% | 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.