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 | Pbca (61) | 7.361 | 22.485 | 21.924 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.557 | 22.069 | 21.799 | 90.00 | 90.00 | 90.00 | -2419.772 eV | 0.85% | Download CIF |
| MACE-OFF | Pbca (61) | 7.219 | 22.134 | 21.646 | 90.00 | 90.00 | 90.00 | -277027.210 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pbca (61) | 7.361 | 22.486 | 21.926 | 90.00 | 90.00 | 90.00 | -2414.153 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.513 | 22.088 | 21.863 | 90.00 | 90.00 | 90.00 | -2419.794 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.175 | 22.068 | 21.737 | 90.00 | 90.00 | 90.00 | -277027.166 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.430 | 22.256 | 22.163 | 90.00 | 90.00 | 90.00 | -2413.493 eV | 0.51% | 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.