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) | 7.830 | 8.627 | 17.409 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.842 | 8.949 | 18.670 | 90.00 | 90.00 | 90.00 | -639.601 eV | 3.93% | Download CIF |
| MACE-OFF | P212121 (19) | 7.375 | 8.714 | 16.989 | 90.00 | 90.00 | 90.00 | -121845.909 kJ/mol | 1.54% | Download CIF |
| UMA Best | P212121 (19) | 7.889 | 8.715 | 17.550 | 90.00 | 90.00 | 90.00 | -644.941 eV | 0.43% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.340 | 8.853 | 17.288 | 90.00 | 90.00 | 90.00 | -639.395 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.302 | 9.175 | 16.485 | 90.00 | 90.00 | 90.00 | -121845.748 kJ/mol | 3.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.569 | 9.374 | 16.895 | 90.00 | 90.00 | 90.00 | -644.846 eV | 2.49% | 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.