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) | 12.375 | 12.738 | 14.177 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.065 | 12.275 | 15.066 | 90.00 | 90.00 | 90.00 | -1502.894 eV | 2.07% | Download CIF |
| MACE-OFF | Pbca (61) | 12.045 | 12.421 | 13.843 | 90.00 | 90.00 | 90.00 | -141640.168 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pbca (61) | 12.378 | 12.742 | 14.182 | 90.00 | 90.00 | 90.00 | -1489.393 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.257 | 12.661 | 14.351 | 90.00 | 90.00 | 90.00 | -1502.637 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.251 | 12.749 | 13.591 | 90.00 | 90.00 | 90.00 | -141639.973 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.431 | 12.838 | 13.887 | 90.00 | 90.00 | 90.00 | -1489.304 eV | 0.55% | 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.