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) | 11.435 | 19.058 | 16.864 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.450 | 18.936 | 15.833 | 90.00 | 90.00 | 90.00 | -2389.407 eV | 1.15% | Download CIF |
| MACE-OFF | Pbca (61) | 11.210 | 18.962 | 16.373 | 90.00 | 90.00 | 90.00 | -258044.316 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pbca (61) | 11.426 | 19.057 | 16.853 | 90.00 | 90.00 | 90.00 | -2376.597 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.448 | 18.967 | 15.808 | 90.00 | 90.00 | 90.00 | -2389.381 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.306 | 18.961 | 16.064 | 90.00 | 90.00 | 90.00 | -258044.416 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.406 | 19.193 | 16.417 | 90.00 | 90.00 | 90.00 | -2376.427 eV | 0.60% | 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.