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) | 9.423 | 13.250 | 20.041 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.153 | 12.831 | 19.851 | 90.00 | 90.00 | 90.00 | -1504.373 eV | 1.16% | Download CIF |
| MACE-OFF | Pbca (61) | 9.319 | 12.629 | 19.943 | 90.00 | 90.00 | 90.00 | -166157.165 kJ/mol | 1.05% | Download CIF |
| UMA Best | Pbca (61) | 9.417 | 13.252 | 20.060 | 90.00 | 90.00 | 90.00 | -1498.783 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.399 | 12.481 | 19.442 | 90.00 | 90.00 | 90.00 | -1504.283 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.423 | 12.569 | 19.468 | 90.00 | 90.00 | 90.00 | -166157.113 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.344 | 13.016 | 19.728 | 90.00 | 90.00 | 90.00 | -1498.670 eV | 0.69% | 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.