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) | 8.733 | 15.636 | 19.697 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.400 | 15.439 | 18.695 | 90.00 | 90.00 | 90.00 | -1748.586 eV | 1.69% | Download CIF |
| MACE-OFF | P212121 (19) | 8.352 | 15.248 | 19.583 | 90.00 | 90.00 | 90.00 | -171464.256 kJ/mol | 1.24% | Download CIF |
| UMA Best | P212121 (19) | 8.653 | 15.598 | 19.611 | 90.00 | 90.00 | 90.00 | -1738.109 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.775 | 15.968 | 19.440 | 90.00 | 90.00 | 90.00 | -1748.778 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.212 | 15.233 | 19.992 | 90.00 | 90.00 | 90.00 | -171464.184 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.481 | 15.391 | 20.048 | 90.00 | 90.00 | 90.00 | -1737.965 eV | 1.04% | 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.