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 | P-1 (2) | 10.248 | 10.421 | 12.772 | 106.06 | 91.75 | 110.75 | - | - | Download CIF |
| MACE | P-1 (2) | 10.333 | 10.359 | 12.282 | 90.69 | 108.10 | 113.75 | -769.048 eV | 4.09% | Download CIF |
| MACE-OFF | P-1 (2) | 10.025 | 10.189 | 12.555 | 107.62 | 92.21 | 109.99 | -93410.824 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 10.148 | 10.308 | 12.787 | 107.20 | 92.07 | 111.20 | -765.904 eV | 0.54% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.299 | 10.456 | 12.335 | 109.76 | 90.65 | 113.28 | -769.029 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.148 | 10.521 | 12.325 | 111.84 | 92.20 | 109.68 | -93410.769 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.270 | 10.687 | 12.475 | 110.87 | 92.61 | 110.37 | -765.816 eV | 1.41% | 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.