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) | 8.237 | 12.791 | 12.916 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 8.237 | 12.791 | 12.916 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.272 | 12.627 | 12.747 | 90.00 | 90.00 | 90.00 | -161176.265 kJ/mol | 0.50% | Download CIF |
| UMA | P212121 (19) | 8.291 | 12.901 | 13.028 | 90.00 | 90.00 | 90.00 | -815.420 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.237 | 12.791 | 12.916 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.372 | 12.500 | 12.712 | 90.00 | 90.00 | 90.00 | -161176.273 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.340 | 12.724 | 13.281 | 90.00 | 90.00 | 90.00 | -815.230 eV | 0.77% | 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.