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) | 6.977 | 8.512 | 8.637 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.113 | 8.781 | 9.594 | 90.00 | 90.00 | 90.00 | -324.215 eV | 4.44% | Download CIF |
| MACE-OFF | P212121 (19) | 6.495 | 8.706 | 8.720 | 90.00 | 90.00 | 90.00 | -54688.947 kJ/mol | 1.69% | Download CIF |
| UMA Best | P212121 (19) | 7.078 | 8.613 | 8.739 | 90.00 | 90.00 | 90.00 | -321.188 eV | 0.63% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.156 | 8.843 | 9.270 | 90.00 | 90.00 | 90.00 | -324.069 eV | 3.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.177 | 8.724 | 9.004 | 90.00 | 90.00 | 90.00 | -54688.922 kJ/mol | 3.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.946 | 8.797 | 8.831 | 90.00 | 90.00 | 90.00 | -321.161 eV | 1.00% | 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.