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) | 10.421 | 15.097 | 24.628 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.218 | 14.834 | 24.084 | 90.00 | 90.00 | 90.00 | -2625.388 eV | 0.98% | Download CIF |
| MACE-OFF | Pbca (61) | 9.952 | 14.882 | 24.991 | 90.00 | 90.00 | 90.00 | -274865.924 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pbca (61) | 10.423 | 15.098 | 24.632 | 90.00 | 90.00 | 90.00 | -2614.825 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.007 | 15.034 | 24.212 | 90.00 | 90.00 | 90.00 | -2625.376 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.653 | 14.909 | 25.448 | 90.00 | 90.00 | 90.00 | -274866.131 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.374 | 14.910 | 24.660 | 90.00 | 90.00 | 90.00 | -2614.408 eV | 0.30% | 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.