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 | P212121 (19) | 13.302 | 14.363 | 29.328 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 13.246 | 14.191 | 28.949 | 90.00 | 90.00 | 90.00 | -3754.485 eV | 0.48% | Download CIF |
| MACE-OFF | P212121 (19) | 13.262 | 14.171 | 29.221 | 90.00 | 90.00 | 90.00 | -416469.724 kJ/mol | 0.33% | Download CIF |
| UMA Best | P212121 (19) | 13.304 | 14.364 | 29.331 | 90.00 | 90.00 | 90.00 | -3734.674 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.912 | 14.739 | 28.448 | 90.00 | 90.00 | 90.00 | -3754.337 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.927 | 14.448 | 28.463 | 90.00 | 90.00 | 90.00 | -416470.171 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.120 | 14.697 | 28.809 | 90.00 | 90.00 | 90.00 | -3734.395 eV | 0.91% | 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.