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 | P212121 (19) | 7.287 | 11.459 | 12.917 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.278 | 11.508 | 12.446 | 90.00 | 90.00 | 90.00 | -730.081 eV | 0.70% | Download CIF |
| MACE-OFF Best | P212121 (19) | 7.335 | 11.493 | 12.870 | 90.00 | 90.00 | 90.00 | -124408.541 kJ/mol | 0.22% | Download CIF |
| UMA | P212121 (19) | 7.392 | 11.620 | 13.068 | 90.00 | 90.00 | 90.00 | -725.869 eV | 0.67% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.122 | 11.834 | 12.367 | 90.00 | 90.00 | 90.00 | -730.094 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.185 | 11.778 | 12.798 | 90.00 | 90.00 | 90.00 | -124408.516 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.147 | 12.259 | 12.945 | 90.00 | 90.00 | 90.00 | -725.685 eV | 1.52% | 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.