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) | 6.718 | 13.192 | 17.888 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.704 | 13.271 | 17.053 | 90.00 | 90.00 | 90.00 | -1101.715 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 6.685 | 12.973 | 17.618 | 90.00 | 90.00 | 90.00 | -122884.682 kJ/mol | 0.61% | Download CIF |
| UMA Best | P212121 (19) | 6.721 | 13.200 | 17.895 | 90.00 | 90.00 | 90.00 | -1095.657 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.698 | 12.895 | 17.603 | 90.00 | 90.00 | 90.00 | -1101.677 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.743 | 12.692 | 17.735 | 90.00 | 90.00 | 90.00 | -122884.709 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.741 | 12.963 | 18.226 | 90.00 | 90.00 | 90.00 | -1095.577 eV | 0.66% | 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.