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) | 12.526 | 16.384 | 13.743 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.254 | 16.328 | 13.571 | 90.00 | 90.00 | 90.00 | -1790.973 eV | 0.63% | Download CIF |
| MACE-OFF | Pbca (61) | 12.417 | 16.198 | 13.171 | 90.00 | 90.00 | 90.00 | -220066.348 kJ/mol | 1.03% | Download CIF |
| UMA Best | Pbca (61) | 12.532 | 16.389 | 13.743 | 90.00 | 90.00 | 90.00 | -1785.561 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.251 | 16.584 | 13.351 | 90.00 | 90.00 | 90.00 | -1791.127 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.581 | 16.362 | 12.950 | 90.00 | 90.00 | 90.00 | -220065.974 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.616 | 16.597 | 13.535 | 90.00 | 90.00 | 90.00 | -1785.229 eV | 0.59% | 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.