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) | 6.686 | 6.986 | 11.687 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 6.569 | 6.995 | 11.712 | 90.00 | 90.00 | 90.00 | -357.799 eV | 0.35% | Download CIF |
| MACE-OFF | P212121 (19) | 6.371 | 6.877 | 11.692 | 90.00 | 90.00 | 90.00 | -65175.124 kJ/mol | 1.05% | Download CIF |
| UMA | P212121 (19) | 6.552 | 6.963 | 11.652 | 90.00 | 90.00 | 90.00 | -357.512 eV | 0.44% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.527 | 6.987 | 11.616 | 90.00 | 90.00 | 90.00 | -357.785 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.364 | 6.838 | 11.715 | 90.00 | 90.00 | 90.00 | -65175.076 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.608 | 6.926 | 11.596 | 90.00 | 90.00 | 90.00 | -357.394 eV | 0.47% | 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.