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) | 6.559 | 11.116 | 18.075 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.064 | 9.844 | 19.755 | 90.00 | 90.00 | 90.00 | -807.076 eV | 4.71% | Download CIF |
| MACE-OFF Best | Pbca (61) | 6.554 | 11.068 | 17.376 | 90.00 | 90.00 | 90.00 | -142397.953 kJ/mol | 0.73% | Download CIF |
| UMA | Pbca (61) | 6.867 | 11.218 | 17.695 | 90.00 | 90.00 | 90.00 | -798.562 eV | 1.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.909 | 9.767 | 20.213 | 90.00 | 90.00 | 90.00 | -807.263 eV | 5.65% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.817 | 9.867 | 20.938 | 90.00 | 90.00 | 90.00 | -142396.766 kJ/mol | 6.40% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.194 | 10.800 | 20.314 | 90.00 | 90.00 | 90.00 | -798.367 eV | 3.46% | 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.