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 | P-1 (2) | 10.554 | 10.934 | 11.913 | 69.13 | 83.69 | 77.49 | - | - | Download CIF |
| MACE | P-1 (2) | 10.006 | 11.242 | 11.514 | 87.39 | 67.49 | 81.16 | -857.659 eV | 5.42% | Download CIF |
| MACE-OFF | P-1 (2) | 10.404 | 10.447 | 11.712 | 84.34 | 69.83 | 76.54 | -91725.337 kJ/mol | 4.04% | Download CIF |
| UMA Best | P-1 (2) | 10.542 | 10.869 | 11.888 | 69.13 | 83.85 | 77.48 | -853.776 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.011 | 11.249 | 11.528 | 87.56 | 67.01 | 80.56 | -857.652 eV | 5.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.277 | 10.458 | 11.839 | 69.58 | 84.81 | 76.33 | -91725.329 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.212 | 11.099 | 12.011 | 68.99 | 83.53 | 76.32 | -853.690 eV | 1.06% | 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.