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) | 6.795 | 8.848 | 17.354 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.667 | 8.814 | 17.109 | 90.00 | 90.00 | 90.00 | -658.245 eV | 0.61% | Download CIF |
| MACE-OFF | P212121 (19) | 6.695 | 8.787 | 16.620 | 90.00 | 90.00 | 90.00 | -98950.867 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 6.782 | 8.886 | 17.214 | 90.00 | 90.00 | 90.00 | -654.533 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.759 | 8.775 | 16.838 | 90.00 | 90.00 | 90.00 | -658.238 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.766 | 8.729 | 16.542 | 90.00 | 90.00 | 90.00 | -98950.853 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.931 | 8.841 | 16.805 | 90.00 | 90.00 | 90.00 | -654.531 eV | 0.87% | 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.