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) | 7.449 | 11.613 | 15.513 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.649 | 11.684 | 14.425 | 90.00 | 90.00 | 90.00 | -913.854 eV | 1.72% | Download CIF |
| MACE-OFF | P212121 (19) | 7.283 | 11.507 | 15.313 | 90.00 | 90.00 | 90.00 | -111498.093 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 7.447 | 11.621 | 15.515 | 90.00 | 90.00 | 90.00 | -910.467 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.782 | 11.627 | 14.341 | 90.00 | 90.00 | 90.00 | -913.867 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.274 | 11.437 | 15.157 | 90.00 | 90.00 | 90.00 | -111498.079 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.717 | 11.536 | 15.242 | 90.00 | 90.00 | 90.00 | -910.410 eV | 1.00% | 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.