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) | 8.616 | 11.580 | 23.009 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.213 | 11.648 | 22.877 | 90.00 | 90.00 | 90.00 | -1576.599 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 8.431 | 11.355 | 22.665 | 90.00 | 90.00 | 90.00 | -199042.866 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 8.606 | 11.571 | 22.994 | 90.00 | 90.00 | 90.00 | -1570.124 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.218 | 11.646 | 22.880 | 90.00 | 90.00 | 90.00 | -1576.599 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.513 | 11.323 | 22.512 | 90.00 | 90.00 | 90.00 | -199042.858 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.672 | 11.478 | 22.795 | 90.00 | 90.00 | 90.00 | -1570.078 eV | 0.41% | 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.