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) | 11.154 | 8.200 | 16.013 | 90.00 | 120.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.543 | 8.052 | 15.402 | 90.00 | 118.72 | 90.00 | -825.926 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 10.853 | 7.866 | 15.796 | 90.00 | 119.36 | 90.00 | -101314.834 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 10.982 | 8.100 | 15.971 | 90.00 | 120.57 | 90.00 | -823.931 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.533 | 8.078 | 15.352 | 90.00 | 118.56 | 90.00 | -825.935 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.768 | 7.918 | 15.592 | 90.00 | 118.96 | 90.00 | -101314.884 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.973 | 8.122 | 15.844 | 90.00 | 119.96 | 90.00 | -823.860 eV | 0.68% | 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.