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 | Pbcn (60) | 27.372 | 10.965 | 6.947 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 27.079 | 10.655 | 6.507 | 90.00 | 90.00 | 90.00 | -1265.405 eV | 1.71% | Download CIF |
| MACE-OFF | Pbcn (60) | 27.382 | 10.720 | 7.023 | 90.00 | 90.00 | 90.00 | -209585.357 kJ/mol | 0.56% | Download CIF |
| UMA Best | Pbcn (60) | 27.471 | 11.019 | 6.958 | 90.00 | 90.00 | 90.00 | -1259.507 eV | 0.17% | Download CIF |
| GAFF+MACE | Pbcn (60) | 27.028 | 10.630 | 6.527 | 90.00 | 90.00 | 90.00 | -1265.395 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.887 | 27.087 | 10.706 | 90.00 | 90.00 | 90.00 | -209584.770 kJ/mol | 46.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.959 | 27.346 | 10.974 | 90.00 | 90.00 | 90.00 | -1259.055 eV | 46.99% | 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.