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) | 6.773 | 14.982 | 15.585 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.528 | 14.399 | 14.817 | 90.00 | 90.00 | 90.00 | -1059.224 eV | 2.07% | Download CIF |
| MACE-OFF | P212121 (19) | 6.777 | 14.729 | 15.011 | 90.00 | 90.00 | 90.00 | -132705.675 kJ/mol | 0.91% | Download CIF |
| UMA Best | P212121 (19) | 6.748 | 14.941 | 15.528 | 90.00 | 90.00 | 90.00 | -1049.243 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.579 | 14.388 | 14.800 | 90.00 | 90.00 | 90.00 | -1059.196 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.764 | 14.813 | 14.962 | 90.00 | 90.00 | 90.00 | -132705.623 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.773 | 15.067 | 15.157 | 90.00 | 90.00 | 90.00 | -1049.056 eV | 0.55% | 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.