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) | 8.283 | 13.359 | 38.155 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.334 | 13.412 | 37.665 | 90.00 | 90.00 | 90.00 | -2712.910 eV | 0.38% | Download CIF |
| MACE-OFF | P212121 (19) | 7.966 | 13.358 | 38.017 | 90.00 | 90.00 | 90.00 | -327563.693 kJ/mol | 0.70% | Download CIF |
| UMA Best | P212121 (19) | 8.282 | 13.369 | 38.162 | 90.00 | 90.00 | 90.00 | -2702.091 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.331 | 13.614 | 36.884 | 90.00 | 90.00 | 90.00 | -2712.795 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.878 | 13.512 | 36.954 | 90.00 | 90.00 | 90.00 | -327563.789 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.124 | 13.787 | 37.008 | 90.00 | 90.00 | 90.00 | -2701.771 eV | 1.35% | 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.