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) | 9.512 | 10.853 | 16.423 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.479 | 10.809 | 16.336 | 90.00 | 90.00 | 90.00 | -1117.217 eV | 0.21% | Download CIF |
| MACE-OFF | P212121 (19) | 9.475 | 10.769 | 16.360 | 90.00 | 90.00 | 90.00 | -126879.202 kJ/mol | 0.26% | Download CIF |
| UMA Best | P212121 (19) | 9.516 | 10.856 | 16.429 | 90.00 | 90.00 | 90.00 | -1113.514 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.265 | 13.094 | 13.822 | 90.00 | 90.00 | 90.00 | -1116.714 eV | 6.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.458 | 13.104 | 13.277 | 90.00 | 90.00 | 90.00 | -126878.952 kJ/mol | 6.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.539 | 13.263 | 13.484 | 90.00 | 90.00 | 90.00 | -1113.237 eV | 6.73% | 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.