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) | 6.046 | 11.392 | 17.004 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.948 | 11.448 | 16.706 | 90.00 | 90.00 | 90.00 | -779.142 eV | 0.64% | Download CIF |
| MACE-OFF | P212121 (19) | 5.952 | 11.136 | 16.935 | 90.00 | 90.00 | 90.00 | -88948.029 kJ/mol | 0.70% | Download CIF |
| UMA Best | P212121 (19) | 6.051 | 11.396 | 17.015 | 90.00 | 90.00 | 90.00 | -776.724 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.898 | 11.837 | 16.507 | 90.00 | 90.00 | 90.00 | -779.065 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.908 | 11.368 | 16.664 | 90.00 | 90.00 | 90.00 | -88947.874 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.935 | 11.672 | 16.667 | 90.00 | 90.00 | 90.00 | -776.631 eV | 1.05% | 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.