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) | 13.706 | 10.886 | 14.359 | 90.00 | 120.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.389 | 11.017 | 14.120 | 90.00 | 120.74 | 90.00 | -1267.675 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 13.535 | 10.754 | 13.998 | 90.00 | 120.76 | 90.00 | -124826.607 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 13.708 | 10.888 | 14.360 | 90.00 | 120.82 | 90.00 | -1262.590 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.268 | 11.021 | 14.420 | 90.00 | 120.81 | 90.00 | -1267.240 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.428 | 10.827 | 13.925 | 90.00 | 119.60 | 90.00 | -124826.479 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.595 | 10.916 | 14.165 | 90.00 | 119.45 | 90.00 | -1262.491 eV | 0.53% | 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.