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) | 8.094 | 10.603 | 18.010 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.064 | 10.572 | 17.970 | 90.00 | 90.00 | 90.00 | -1113.907 eV | 0.15% | Download CIF |
| MACE-OFF | P212121 (19) | 8.063 | 10.241 | 17.781 | 90.00 | 90.00 | 90.00 | -110358.806 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 8.097 | 10.608 | 18.018 | 90.00 | 90.00 | 90.00 | -1110.366 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.899 | 10.709 | 18.034 | 90.00 | 90.00 | 90.00 | -1113.932 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.911 | 10.065 | 18.117 | 90.00 | 90.00 | 90.00 | -110358.785 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.863 | 11.294 | 18.649 | 90.00 | 90.00 | 90.00 | -1108.778 eV | 2.15% | 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.