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) | 5.446 | 12.859 | 17.357 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.300 | 11.199 | 18.425 | 90.00 | 90.00 | 90.00 | -813.653 eV | 3.62% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.372 | 12.747 | 17.249 | 90.00 | 90.00 | 90.00 | -117471.147 kJ/mol | 0.47% | Download CIF |
| UMA | P212121 (19) | 5.477 | 13.095 | 17.578 | 90.00 | 90.00 | 90.00 | -807.880 eV | 0.61% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.280 | 11.874 | 18.032 | 90.00 | 90.00 | 90.00 | -813.351 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.341 | 12.703 | 17.625 | 90.00 | 90.00 | 90.00 | -117470.989 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.476 | 13.027 | 17.788 | 90.00 | 90.00 | 90.00 | -807.748 eV | 0.72% | 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.