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 | Pbcm (57) | 9.368 | 13.164 | 7.178 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcm (57) | 9.332 | 12.926 | 7.203 | 90.00 | 90.00 | 90.00 | -595.185 eV | 0.42% | Download CIF |
| MACE-OFF | Pbcm (57) | 9.426 | 12.824 | 6.966 | 90.00 | 90.00 | 90.00 | -76675.592 kJ/mol | 1.03% | Download CIF |
| UMA Best | Pbcm (57) | 9.382 | 13.184 | 7.211 | 90.00 | 90.00 | 90.00 | -592.407 eV | 0.13% | Download CIF |
| GAFF+MACE | Pbcm (57) | 9.376 | 12.850 | 7.223 | 90.00 | 90.00 | 90.00 | -595.186 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | Pbcm (57) | 9.498 | 13.035 | 6.854 | 90.00 | 90.00 | 90.00 | -76675.560 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pbcm (57) | 9.491 | 13.589 | 7.190 | 90.00 | 90.00 | 90.00 | -592.348 eV | 0.78% | 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.