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) | 9.566 | 12.097 | 12.700 | 61.89 | 74.66 | 70.25 | - | - | Download CIF |
| MACE | P-1 (2) | 9.122 | 11.902 | 12.261 | 116.01 | 90.07 | 105.39 | -821.938 eV | 11.31% | Download CIF |
| MACE-OFF | P-1 (2) | 9.413 | 11.880 | 12.417 | 62.22 | 75.22 | 70.16 | -93615.026 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 9.558 | 12.079 | 12.698 | 61.82 | 74.78 | 70.36 | -818.328 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.173 | 11.892 | 12.299 | 115.68 | 90.35 | 105.86 | -821.907 eV | 11.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.323 | 11.863 | 12.536 | 61.93 | 75.23 | 70.21 | -93615.018 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.427 | 12.156 | 12.745 | 62.48 | 88.02 | 70.77 | -818.309 eV | 1.72% | 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.