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) | 6.953 | 11.395 | 15.936 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.670 | 10.633 | 15.719 | 90.00 | 90.00 | 90.00 | -838.548 eV | 2.02% | Download CIF |
| MACE-OFF | P212121 (19) | 6.911 | 10.746 | 15.588 | 90.00 | 90.00 | 90.00 | -89627.650 kJ/mol | 1.41% | Download CIF |
| UMA Best | P212121 (19) | 6.897 | 11.320 | 15.842 | 90.00 | 90.00 | 90.00 | -833.145 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.668 | 10.632 | 15.730 | 90.00 | 90.00 | 90.00 | -838.549 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.905 | 10.734 | 15.617 | 90.00 | 90.00 | 90.00 | -89627.651 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.897 | 11.197 | 16.003 | 90.00 | 90.00 | 90.00 | -833.116 eV | 0.49% | 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.