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) | 7.864 | 11.358 | 13.563 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.775 | 11.329 | 13.080 | 90.00 | 90.00 | 90.00 | -791.715 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 7.536 | 11.086 | 13.061 | 90.00 | 90.00 | 90.00 | -85330.779 kJ/mol | 1.71% | Download CIF |
| UMA Best | P212121 (19) | 7.780 | 11.302 | 13.360 | 90.00 | 90.00 | 90.00 | -788.664 eV | 0.51% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.797 | 11.076 | 13.253 | 90.00 | 90.00 | 90.00 | -791.611 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.566 | 11.013 | 13.201 | 90.00 | 90.00 | 90.00 | -85330.738 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.839 | 11.146 | 13.367 | 90.00 | 90.00 | 90.00 | -788.639 eV | 0.60% | 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.