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) | 5.490 | 9.796 | 11.790 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.533 | 9.724 | 11.722 | 90.00 | 90.00 | 90.00 | -402.144 eV | 0.35% | Download CIF |
| MACE-OFF | P212121 (19) | 5.582 | 10.122 | 10.815 | 90.00 | 90.00 | 90.00 | -75214.676 kJ/mol | 2.21% | Download CIF |
| UMA | P212121 (19) | 5.892 | 10.002 | 11.136 | 90.00 | 90.00 | 90.00 | -401.186 eV | 2.50% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.773 | 10.262 | 10.591 | 90.00 | 90.00 | 90.00 | -402.165 eV | 3.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.621 | 10.308 | 10.567 | 90.00 | 90.00 | 90.00 | -75214.688 kJ/mol | 3.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.983 | 10.423 | 10.585 | 90.00 | 90.00 | 90.00 | -401.209 eV | 4.27% | 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.