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) | 7.883 | 9.292 | 25.355 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 7.753 | 9.227 | 25.353 | 90.00 | 90.00 | 90.00 | -1300.884 eV | 0.39% | Download CIF |
| MACE-OFF | Pbcn (60) | 7.750 | 9.187 | 25.000 | 90.00 | 90.00 | 90.00 | -153133.237 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pbcn (60) | 7.857 | 9.284 | 25.341 | 90.00 | 90.00 | 90.00 | -1295.644 eV | 0.08% | Download CIF |
| GAFF+MACE | Pbcn (60) | 7.696 | 9.083 | 26.078 | 90.00 | 90.00 | 90.00 | -1300.883 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 7.744 | 9.085 | 25.239 | 90.00 | 90.00 | 90.00 | -153133.211 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | Pbcn (60) | 7.847 | 9.054 | 26.987 | 90.00 | 90.00 | 90.00 | -1295.397 eV | 1.58% | 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.