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) | 10.359 | 11.916 | 16.627 | 90.00 | 125.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.414 | 11.415 | 16.069 | 90.00 | 127.64 | 90.00 | -1010.201 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 9.954 | 11.869 | 16.517 | 90.00 | 126.03 | 90.00 | -166860.242 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 10.362 | 11.920 | 16.630 | 90.00 | 125.87 | 90.00 | -1000.762 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.935 | 11.621 | 16.318 | 90.00 | 129.60 | 90.00 | -1009.036 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.689 | 12.041 | 16.347 | 90.00 | 129.94 | 90.00 | -166859.551 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.387 | 11.853 | 16.663 | 90.00 | 126.39 | 90.00 | -1000.718 eV | 0.22% | 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.