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) | 11.648 | 10.886 | 22.912 | 90.00 | 103.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.326 | 11.016 | 22.997 | 90.00 | 103.53 | 90.00 | -1732.954 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 11.549 | 10.709 | 22.782 | 90.00 | 103.54 | 90.00 | -303551.860 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 11.742 | 10.919 | 22.993 | 90.00 | 103.22 | 90.00 | -1725.452 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.038 | 9.738 | 22.802 | 90.00 | 104.82 | 90.00 | -1732.917 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.637 | 9.229 | 22.408 | 90.00 | 103.40 | 90.00 | -303550.791 kJ/mol | 5.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.875 | 9.938 | 22.632 | 90.00 | 100.85 | 90.00 | -1724.988 eV | 3.64% | 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.