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) | 10.346 | 11.746 | 12.248 | 105.83 | 97.37 | 108.12 | - | - | Download CIF |
| MACE | P-1 (2) | 8.725 | 12.641 | 13.002 | 102.27 | 105.93 | 94.28 | -932.999 eV | 7.31% | Download CIF |
| MACE-OFF | P-1 (2) | 10.172 | 11.634 | 12.049 | 105.57 | 98.59 | 107.79 | -103832.529 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 10.345 | 11.747 | 12.260 | 105.73 | 97.25 | 108.00 | -928.569 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.864 | 11.769 | 11.789 | 109.14 | 110.19 | 94.07 | -932.796 eV | 4.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.343 | 11.475 | 12.227 | 107.45 | 96.61 | 110.26 | -103832.455 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.838 | 11.758 | 12.487 | 108.65 | 94.63 | 111.14 | -928.362 eV | 1.93% | 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.