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) | 6.888 | 22.009 | 11.084 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.874 | 21.688 | 11.050 | 90.00 | 90.00 | 90.00 | -1152.264 eV | 0.33% | Download CIF |
| MACE-OFF | Pbca (61) | 6.701 | 21.905 | 10.902 | 90.00 | 90.00 | 90.00 | -144170.313 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbca (61) | 6.888 | 22.010 | 11.084 | 90.00 | 90.00 | 90.00 | -1147.652 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.876 | 21.959 | 10.933 | 90.00 | 90.00 | 90.00 | -1152.177 eV | 0.29% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.826 | 21.725 | 10.715 | 90.00 | 90.00 | 90.00 | -144169.929 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.367 | 21.832 | 10.875 | 90.00 | 90.00 | 90.00 | -1147.267 eV | 1.61% | 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.