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) | 7.874 | 18.929 | 13.094 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.543 | 19.392 | 13.248 | 90.00 | 90.00 | 90.00 | -1377.561 eV | 1.30% | Download CIF |
| MACE-OFF | Pbca (61) | 8.012 | 18.462 | 12.848 | 90.00 | 90.00 | 90.00 | -152951.400 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pbca (61) | 7.925 | 19.008 | 13.200 | 90.00 | 90.00 | 90.00 | -1371.754 eV | 0.31% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.545 | 19.439 | 13.284 | 90.00 | 90.00 | 90.00 | -1377.555 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.919 | 18.979 | 12.713 | 90.00 | 90.00 | 90.00 | -152951.149 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.903 | 19.088 | 13.248 | 90.00 | 90.00 | 90.00 | -1371.573 eV | 0.40% | 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.