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) | 7.592 | 11.741 | 12.236 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.505 | 11.350 | 12.071 | 90.00 | 90.00 | 90.00 | -736.073 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 7.550 | 11.407 | 12.258 | 90.00 | 90.00 | 90.00 | -82504.847 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 7.608 | 11.737 | 12.250 | 90.00 | 90.00 | 90.00 | -733.957 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.659 | 10.777 | 12.490 | 90.00 | 90.00 | 90.00 | -736.006 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.738 | 10.739 | 12.703 | 90.00 | 90.00 | 90.00 | -82504.934 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.130 | 11.054 | 12.713 | 90.00 | 90.00 | 90.00 | -733.796 eV | 2.81% | 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.