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) | 6.614 | 8.567 | 19.247 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.504 | 8.367 | 18.562 | 90.00 | 90.00 | 90.00 | -744.267 eV | 1.26% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.556 | 8.572 | 19.508 | 90.00 | 90.00 | 90.00 | -121432.866 kJ/mol | 0.38% | Download CIF |
| UMA | P212121 (19) | 6.728 | 8.714 | 19.498 | 90.00 | 90.00 | 90.00 | -738.977 eV | 0.79% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.902 | 7.572 | 19.796 | 90.00 | 90.00 | 90.00 | -743.898 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.607 | 7.692 | 19.589 | 90.00 | 90.00 | 90.00 | -121432.141 kJ/mol | 4.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.713 | 7.781 | 20.373 | 90.00 | 90.00 | 90.00 | -737.908 eV | 5.28% | 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.