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) | 6.902 | 22.006 | 11.082 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.875 | 21.696 | 11.048 | 90.00 | 90.00 | 90.00 | -1152.261 eV | 0.35% | Download CIF |
| MACE-OFF | Pbca (61) | 6.692 | 21.939 | 10.910 | 90.00 | 90.00 | 90.00 | -144170.305 kJ/mol | 0.82% | Download CIF |
| UMA Best | Pbca (61) | 6.900 | 21.997 | 11.073 | 90.00 | 90.00 | 90.00 | -1147.660 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.876 | 21.959 | 10.933 | 90.00 | 90.00 | 90.00 | -1152.177 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.826 | 21.725 | 10.715 | 90.00 | 90.00 | 90.00 | -144169.929 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.367 | 21.832 | 10.875 | 90.00 | 90.00 | 90.00 | -1147.267 eV | 1.57% | 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.