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) | 15.788 | 3.924 | 23.798 | 90.00 | 113.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.895 | 3.943 | 23.725 | 90.00 | 115.10 | 90.00 | -927.088 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 15.501 | 3.869 | 23.627 | 90.00 | 113.83 | 90.00 | -103826.678 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 15.791 | 3.925 | 23.809 | 90.00 | 113.91 | 90.00 | -923.018 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.953 | 3.945 | 23.858 | 90.00 | 115.89 | 90.00 | -927.086 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.362 | 3.860 | 23.809 | 90.00 | 114.01 | 90.00 | -103826.641 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.568 | 3.979 | 24.022 | 90.00 | 114.58 | 90.00 | -922.989 eV | 0.69% | 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.