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) | 6.913 | 12.179 | 16.536 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.734 | 11.533 | 16.352 | 90.00 | 90.00 | 90.00 | -880.167 eV | 1.50% | Download CIF |
| MACE-OFF | P212121 (19) | 6.714 | 11.788 | 16.258 | 90.00 | 90.00 | 90.00 | -106040.120 kJ/mol | 1.29% | Download CIF |
| UMA Best | P212121 (19) | 6.831 | 12.094 | 16.566 | 90.00 | 90.00 | 90.00 | -874.751 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.702 | 11.378 | 16.269 | 90.00 | 90.00 | 90.00 | -880.215 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.739 | 11.663 | 16.207 | 90.00 | 90.00 | 90.00 | -106040.118 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.779 | 11.925 | 16.437 | 90.00 | 90.00 | 90.00 | -874.747 eV | 0.77% | 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.