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 | P-421c (114) | 9.303 | 9.303 | 6.640 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P-421c (114) | 9.305 | 9.305 | 6.637 | 90.00 | 90.00 | 90.00 | -354.870 eV | 0.02% | Download CIF |
| MACE-OFF | P-421c (114) | 9.211 | 9.211 | 6.785 | 90.00 | 90.00 | 90.00 | -71697.529 kJ/mol | 0.69% | Download CIF |
| UMA | P-421c (114) | 9.388 | 9.388 | 6.702 | 90.00 | 90.00 | 90.00 | -350.853 eV | 0.46% | Download CIF |
| GAFF+MACE | P21 (4) | 6.557 | 9.389 | 9.389 | 90.00 | 90.00 | 90.00 | -354.828 eV | 11.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.964 | 9.345 | 9.345 | 90.00 | 90.04 | 90.00 | -71697.548 kJ/mol | 11.06% | Download CIF |
| GAFF+UMA | P21 (4) | 6.485 | 9.608 | 9.608 | 90.00 | 90.01 | 90.00 | -350.820 eV | 13.05% | 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.