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) | 7.441 | 11.876 | 17.041 | 90.00 | 102.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.638 | 11.534 | 16.666 | 90.00 | 102.90 | 90.00 | -1000.051 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 7.331 | 11.741 | 16.477 | 90.00 | 106.71 | 90.00 | -112131.368 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 7.442 | 11.886 | 17.056 | 90.00 | 102.43 | 90.00 | -997.071 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.733 | 11.513 | 16.650 | 90.00 | 104.92 | 90.00 | -1000.047 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.369 | 11.810 | 16.611 | 90.00 | 108.36 | 90.00 | -112131.339 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.543 | 11.861 | 17.042 | 90.00 | 107.35 | 90.00 | -997.041 eV | 0.71% | 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.