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 | Aea2 (41) | 22.175 | 22.266 | 8.644 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 21.611 | 22.171 | 8.727 | 90.00 | 90.00 | 90.00 | -2911.633 eV | 0.65% | Download CIF |
| MACE-OFF | Aea2 (41) | 21.827 | 22.237 | 8.618 | 90.00 | 90.00 | 90.00 | -356249.169 kJ/mol | 0.33% | Download CIF |
| UMA Best | Aea2 (41) | 22.182 | 22.279 | 8.648 | 90.00 | 90.00 | 90.00 | -2899.502 eV | 0.02% | Download CIF |
| GAFF+MACE | Aea2 (41) | 20.004 | 23.166 | 8.997 | 90.00 | 90.00 | 90.00 | -2913.036 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 21.411 | 22.878 | 8.505 | 90.00 | 90.00 | 90.00 | -356249.027 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Aea2 (41) | 21.997 | 22.947 | 8.618 | 90.00 | 90.00 | 90.00 | -2898.676 eV | 0.69% | 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.