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) | 6.844 | 6.994 | 16.948 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.695 | 6.883 | 15.311 | 90.00 | 90.00 | 90.00 | -499.604 eV | 2.24% | Download CIF |
| MACE-OFF | P212121 (19) | 6.757 | 6.912 | 16.556 | 90.00 | 90.00 | 90.00 | -80048.773 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 6.846 | 6.996 | 16.953 | 90.00 | 90.00 | 90.00 | -498.323 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.108 | 6.257 | 18.776 | 90.00 | 90.00 | 90.00 | -499.490 eV | 5.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.712 | 6.798 | 16.806 | 90.00 | 90.00 | 90.00 | -80048.709 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.784 | 6.887 | 17.590 | 90.00 | 90.00 | 90.00 | -498.151 eV | 1.03% | 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.