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 | P21/c (14) | 8.927 | 11.186 | 14.680 | 90.00 | 104.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.122 | 11.945 | 14.519 | 90.00 | 102.76 | 90.00 | -978.788 eV | 3.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.619 | 11.020 | 14.542 | 90.00 | 104.69 | 90.00 | -115775.009 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 8.929 | 11.188 | 14.684 | 90.00 | 104.79 | 90.00 | -974.308 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.166 | 11.950 | 14.544 | 90.00 | 103.94 | 90.00 | -978.765 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.273 | 11.443 | 14.476 | 90.00 | 104.01 | 90.00 | -115775.010 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.437 | 11.715 | 14.637 | 90.00 | 104.07 | 90.00 | -974.225 eV | 1.82% | 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.