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) | 9.860 | 16.346 | 26.804 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.856 | 16.376 | 26.835 | 90.00 | 90.00 | 90.00 | -2765.657 eV | 0.06% | Download CIF |
| MACE-OFF | Pbca (61) | 10.023 | 15.334 | 26.886 | 90.00 | 90.00 | 90.00 | -457357.263 kJ/mol | 1.36% | Download CIF |
| UMA | Pbca (61) | 9.962 | 16.381 | 26.917 | 90.00 | 90.00 | 90.00 | -2757.044 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.187 | 17.830 | 26.877 | 90.00 | 90.00 | 90.00 | -2764.227 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.034 | 15.297 | 26.870 | 90.00 | 90.00 | 90.00 | -457357.205 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.948 | 16.689 | 26.946 | 90.00 | 90.00 | 90.00 | -2756.925 eV | 0.59% | 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.