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-1 (2) | 8.269 | 11.523 | 19.853 | 87.44 | 80.67 | 76.80 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.269 | 11.523 | 19.853 | 87.44 | 80.67 | 76.80 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.898 | 11.177 | 19.595 | 87.74 | 82.06 | 80.38 | -138414.188 kJ/mol | 1.95% | Download CIF |
| UMA | P-1 (2) | 8.136 | 11.407 | 19.886 | 87.64 | 80.89 | 77.85 | -1170.373 eV | 0.60% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.919 | 11.522 | 20.038 | 87.05 | 81.42 | 74.09 | -1170.444 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.908 | 10.976 | 19.705 | 88.84 | 82.36 | 82.05 | -138414.186 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.079 | 11.305 | 19.876 | 87.63 | 81.42 | 78.63 | -1170.401 eV | 0.97% | 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.