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 | Pbca (61) | 11.725 | 13.381 | 17.617 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.234 | 12.920 | 16.145 | 90.00 | 90.00 | 90.00 | -1866.588 eV | 2.69% | Download CIF |
| MACE-OFF | Pbca (61) | 11.397 | 13.053 | 16.636 | 90.00 | 90.00 | 90.00 | -183502.188 kJ/mol | 1.80% | Download CIF |
| UMA Best | Pbca (61) | 11.707 | 13.267 | 17.467 | 90.00 | 90.00 | 90.00 | -1854.687 eV | 0.31% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.746 | 13.224 | 16.397 | 90.00 | 90.00 | 90.00 | -1866.190 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.551 | 13.186 | 16.307 | 90.00 | 90.00 | 90.00 | -183502.075 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.762 | 13.221 | 16.922 | 90.00 | 90.00 | 90.00 | -1854.945 eV | 0.91% | 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.