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) | 6.051 | 11.839 | 13.845 | 107.77 | 93.37 | 90.06 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.051 | 11.839 | 13.845 | 107.77 | 93.37 | 90.06 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.087 | 11.533 | 13.895 | 105.95 | 96.41 | 90.18 | -125863.746 kJ/mol | 1.05% | Download CIF |
| UMA | P-1 (2) | 6.115 | 12.031 | 14.033 | 72.41 | 86.78 | 89.94 | -534.375 eV | 4.57% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.051 | 11.839 | 13.845 | 107.77 | 93.37 | 90.06 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.185 | 11.249 | 13.550 | 73.35 | 84.09 | 88.29 | -125863.764 kJ/mol | 5.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.228 | 12.000 | 13.819 | 73.12 | 87.76 | 89.44 | -534.327 eV | 4.53% | 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.