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) | 4.994 | 10.964 | 13.973 | 82.68 | 87.80 | 86.71 | - | - | Download CIF |
| MACE | P-1 (2) | 4.859 | 10.847 | 13.458 | 97.72 | 90.11 | 93.79 | -505.869 eV | 3.50% | Download CIF |
| MACE-OFF | P-1 (2) | 4.784 | 9.282 | 12.915 | 81.40 | 86.23 | 86.93 | -54397.491 kJ/mol | 4.81% | Download CIF |
| UMA Best | P-1 (2) | 4.965 | 10.936 | 13.917 | 82.59 | 87.67 | 86.87 | -504.119 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.785 | 11.034 | 13.360 | 96.87 | 91.53 | 91.41 | -505.867 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.900 | 10.791 | 13.477 | 80.52 | 88.45 | 87.60 | -54997.560 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.908 | 10.941 | 13.874 | 82.52 | 87.78 | 86.70 | -504.091 eV | 0.46% | 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.