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) | 9.563 | 9.703 | 12.031 | 93.99 | 105.09 | 103.66 | - | - | Download CIF |
| MACE | P-1 (2) | 9.393 | 9.640 | 11.911 | 93.36 | 105.16 | 104.15 | -674.034 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 9.308 | 9.388 | 11.634 | 95.75 | 103.61 | 101.38 | -79878.753 kJ/mol | 2.05% | Download CIF |
| UMA Best | P-1 (2) | 9.562 | 9.706 | 12.028 | 93.97 | 105.05 | 103.63 | -671.373 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.287 | 9.831 | 11.571 | 95.87 | 103.54 | 101.38 | -673.972 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.300 | 9.613 | 11.364 | 97.60 | 103.64 | 99.61 | -79878.755 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.569 | 9.736 | 11.521 | 97.78 | 103.49 | 100.89 | -671.344 eV | 1.53% | 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.