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) | 10.387 | 15.458 | 19.676 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.357 | 15.226 | 18.953 | 90.00 | 90.00 | 90.00 | -2088.124 eV | 0.91% | Download CIF |
| MACE-OFF | Pbca (61) | 10.261 | 15.180 | 18.748 | 90.00 | 90.00 | 90.00 | -229118.990 kJ/mol | 1.29% | Download CIF |
| UMA Best | Pbca (61) | 10.267 | 15.424 | 19.552 | 90.00 | 90.00 | 90.00 | -2078.198 eV | 0.34% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.190 | 15.111 | 17.479 | 90.00 | 90.00 | 90.00 | -2089.191 eV | 3.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.413 | 15.099 | 18.396 | 90.00 | 90.00 | 90.00 | -229119.060 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.655 | 15.247 | 18.822 | 90.00 | 90.00 | 90.00 | -2078.161 eV | 1.38% | 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.