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) | 8.995 | 16.763 | 17.612 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.060 | 16.722 | 16.206 | 90.00 | 90.00 | 90.00 | -1803.250 eV | 1.49% | Download CIF |
| MACE-OFF | Pbca (61) | 8.734 | 16.890 | 16.773 | 90.00 | 90.00 | 90.00 | -178945.338 kJ/mol | 1.40% | Download CIF |
| UMA Best | Pbca (61) | 8.997 | 16.767 | 17.614 | 90.00 | 90.00 | 90.00 | -1797.564 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.906 | 16.407 | 17.203 | 90.00 | 90.00 | 90.00 | -1802.285 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.816 | 16.777 | 16.869 | 90.00 | 90.00 | 90.00 | -178945.219 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.977 | 16.626 | 17.860 | 90.00 | 90.00 | 90.00 | -1797.444 eV | 0.41% | 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.