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) | 11.541 | 11.621 | 18.362 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 11.543 | 11.557 | 18.416 | 90.00 | 90.00 | 90.00 | -1596.403 eV | 0.14% | Download CIF |
| MACE-OFF | Pbca (61) | 11.430 | 11.484 | 18.318 | 90.00 | 90.00 | 90.00 | -279888.954 kJ/mol | 0.40% | Download CIF |
| UMA | Pbca (61) | 11.768 | 18.488 | 11.854 | 90.00 | 90.00 | 90.00 | -1603.147 eV | 16.08% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.533 | 11.801 | 18.304 | 90.00 | 90.00 | 90.00 | -1595.961 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.348 | 11.633 | 18.251 | 90.00 | 90.00 | 90.00 | -279888.929 kJ/mol | 0.40% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.498 | 12.384 | 18.477 | 90.00 | 90.00 | 90.00 | -1602.747 eV | 1.26% | 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.