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) | 5.833 | 11.378 | 17.660 | 90.00 | 103.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.715 | 11.370 | 17.320 | 90.00 | 103.88 | 90.00 | -778.577 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 6.061 | 10.468 | 17.367 | 90.00 | 107.88 | 90.00 | -102638.725 kJ/mol | 2.68% | Download CIF |
| UMA Best | P21/c (14) | 5.831 | 11.373 | 17.657 | 90.00 | 103.39 | 90.00 | -775.683 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.718 | 11.391 | 17.176 | 90.00 | 104.28 | 90.00 | -778.568 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.861 | 11.234 | 16.896 | 90.00 | 104.21 | 90.00 | -103351.943 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.814 | 11.413 | 17.538 | 90.00 | 103.63 | 90.00 | -775.652 eV | 0.24% | 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.