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 | P-1 (2) | 8.118 | 9.010 | 14.801 | 72.60 | 82.64 | 79.35 | - | - | Download CIF |
| MACE | P-1 (2) | 8.109 | 8.979 | 14.715 | 107.43 | 90.09 | 100.82 | -717.611 eV | 6.07% | Download CIF |
| MACE-OFF | P-1 (2) | 8.059 | 8.822 | 14.580 | 72.78 | 81.41 | 77.40 | -76093.209 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 8.122 | 9.017 | 14.815 | 72.57 | 82.60 | 79.32 | -714.555 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.024 | 9.018 | 14.673 | 73.63 | 88.92 | 79.65 | -717.636 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.123 | 8.852 | 14.569 | 72.35 | 80.21 | 78.26 | -76093.177 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.243 | 9.013 | 14.785 | 72.35 | 80.86 | 80.18 | -714.515 eV | 0.55% | 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.