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) | 7.011 | 7.742 | 19.713 | 98.64 | 93.74 | 99.16 | - | - | Download CIF |
| MACE | P-1 (2) | 7.263 | 7.634 | 19.363 | 98.75 | 93.50 | 97.47 | -696.348 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 7.070 | 7.673 | 19.170 | 98.57 | 93.22 | 98.25 | -90073.678 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 7.008 | 7.749 | 19.719 | 98.64 | 93.73 | 99.15 | -694.423 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.507 | 7.548 | 19.216 | 89.27 | 81.72 | 72.89 | -696.332 eV | 6.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.121 | 7.718 | 19.249 | 97.18 | 92.83 | 105.57 | -90073.735 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.064 | 7.672 | 19.479 | 99.04 | 93.32 | 98.78 | -694.288 eV | 0.58% | 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.