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) | 14.529 | 8.372 | 19.611 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 14.429 | 7.918 | 19.668 | 90.00 | 90.00 | 90.00 | -1621.823 eV | 1.07% | Download CIF |
| MACE-OFF | Pbcn (60) | 14.328 | 8.433 | 19.395 | 90.00 | 90.00 | 90.00 | -203163.691 kJ/mol | 0.53% | Download CIF |
| UMA Best | Pbcn (60) | 14.358 | 8.364 | 19.629 | 90.00 | 90.00 | 90.00 | -1616.799 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbcn (60) | 14.716 | 7.730 | 19.620 | 90.00 | 90.00 | 90.00 | -1621.842 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 14.282 | 8.434 | 19.367 | 90.00 | 90.00 | 90.00 | -203163.728 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | Pbcn (60) | 14.403 | 8.313 | 19.685 | 90.00 | 90.00 | 90.00 | -1616.622 eV | 0.33% | 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.