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) | 12.472 | 11.037 | 10.027 | 90.00 | 112.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.588 | 10.769 | 9.811 | 90.00 | 110.67 | 90.00 | -815.413 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 12.373 | 10.742 | 9.910 | 90.00 | 113.50 | 90.00 | -89467.724 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 12.376 | 10.885 | 10.007 | 90.00 | 113.30 | 90.00 | -811.982 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.831 | 10.456 | 9.857 | 90.00 | 109.47 | 90.00 | -814.808 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.701 | 10.033 | 9.925 | 90.00 | 110.47 | 90.00 | -89467.631 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.826 | 10.391 | 9.939 | 90.00 | 111.16 | 90.00 | -811.768 eV | 1.67% | 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.