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) | 11.363 | 16.558 | 12.523 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.069 | 15.473 | 12.075 | 90.00 | 90.00 | 90.00 | -1353.342 eV | 2.72% | Download CIF |
| MACE-OFF Best | Pbca (61) | 11.317 | 16.338 | 12.403 | 90.00 | 90.00 | 90.00 | -313581.570 kJ/mol | 0.45% | Download CIF |
| UMA | Pbca (61) | 11.573 | 16.851 | 12.738 | 90.00 | 90.00 | 90.00 | -1345.836 eV | 0.89% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.915 | 12.014 | 15.738 | 90.00 | 90.00 | 90.00 | -1353.047 eV | 9.66% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.356 | 16.668 | 12.121 | 90.00 | 90.00 | 90.00 | -313581.919 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.603 | 16.898 | 12.739 | 90.00 | 90.00 | 90.00 | -1345.726 eV | 0.98% | 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.