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 | C2/c (15) | 14.441 | 12.159 | 16.548 | 90.00 | 108.14 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.437 | 13.071 | 16.764 | 90.00 | 108.66 | 90.00 | -1728.276 eV | 2.67% | Download CIF |
| MACE-OFF | C2/c (15) | 13.995 | 11.870 | 15.577 | 90.00 | 110.22 | 90.00 | -237224.230 kJ/mol | 2.08% | Download CIF |
| UMA | C2/c (15) | 14.150 | 12.263 | 16.580 | 90.00 | 107.64 | 90.00 | -1719.139 eV | 0.56% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.433 | 13.073 | 16.767 | 90.00 | 108.67 | 90.00 | -1728.277 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.996 | 11.869 | 15.574 | 90.00 | 110.21 | 90.00 | -237224.230 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 14.277 | 12.219 | 16.526 | 90.00 | 109.01 | 90.00 | -1719.024 eV | 0.37% | 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.