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) | 9.998 | 11.842 | 11.383 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbcn (60) | 9.998 | 11.842 | 11.383 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbcn (60) | 10.084 | 11.855 | 11.022 | 90.00 | 90.00 | 90.00 | -171562.932 kJ/mol | 0.69% | Download CIF |
| UMA | Pbcn (60) | 10.098 | 11.942 | 11.442 | 90.00 | 90.00 | 90.00 | -775.564 eV | 0.39% | Download CIF |
| GAFF+MACE | Pbcn (60) | 9.998 | 11.842 | 11.383 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.961 | 10.063 | 11.848 | 90.00 | 90.05 | 90.00 | -171562.897 kJ/mol | 4.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.383 | 10.145 | 11.975 | 90.00 | 90.34 | 90.00 | -775.510 eV | 5.59% | 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.