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) | 8.225 | 11.341 | 11.531 | 109.94 | 106.44 | 102.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.987 | 11.374 | 11.385 | 103.52 | 107.49 | 106.86 | -632.214 eV | 1.84% | Download CIF |
| MACE-OFF | P-1 (2) | 8.084 | 10.925 | 11.424 | 110.91 | 107.27 | 100.56 | -74489.882 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 8.230 | 11.343 | 11.541 | 109.94 | 106.44 | 102.44 | -629.327 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.853 | 11.386 | 11.679 | 104.21 | 109.25 | 106.35 | -632.299 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.076 | 10.577 | 11.258 | 99.13 | 105.82 | 107.10 | -74489.645 kJ/mol | 3.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.385 | 10.877 | 11.204 | 98.40 | 105.15 | 108.39 | -628.996 eV | 3.21% | 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.