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) | 16.834 | 7.231 | 11.600 | 90.00 | 109.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.144 | 7.366 | 11.834 | 90.00 | 109.79 | 90.00 | -944.279 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 16.805 | 6.913 | 11.388 | 90.00 | 109.75 | 90.00 | -105709.354 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 16.810 | 7.229 | 11.590 | 90.00 | 109.49 | 90.00 | -939.826 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.142 | 7.341 | 11.885 | 90.00 | 109.89 | 90.00 | -944.280 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.730 | 6.780 | 11.464 | 90.00 | 107.71 | 90.00 | -105709.400 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.757 | 7.118 | 11.718 | 90.00 | 108.41 | 90.00 | -939.836 eV | 0.61% | 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.