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) | 14.020 | 13.860 | 12.851 | 90.00 | 90.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.908 | 13.825 | 12.866 | 90.00 | 90.46 | 90.00 | -1648.652 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 13.969 | 13.774 | 12.796 | 90.00 | 90.70 | 90.00 | -205157.814 kJ/mol | 0.24% | Download CIF |
| UMA | P21/c (14) | 14.028 | 13.856 | 13.043 | 90.00 | 90.65 | 90.00 | -1644.762 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.808 | 13.926 | 12.953 | 90.00 | 90.45 | 90.00 | -1648.626 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 13.946 | 13.805 | 12.817 | 90.00 | 90.77 | 90.00 | -205157.863 kJ/mol | 0.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.063 | 14.004 | 13.189 | 90.00 | 91.00 | 90.00 | -1644.563 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.