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) | 6.093 | 9.825 | 14.801 | 105.51 | 96.24 | 104.86 | - | - | Download CIF |
| MACE | P-1 (2) | 6.269 | 9.853 | 13.801 | 95.15 | 101.85 | 106.46 | -562.118 eV | 3.28% | Download CIF |
| MACE-OFF | P-1 (2) | 6.058 | 9.573 | 14.611 | 104.10 | 97.05 | 105.50 | -61016.839 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 6.120 | 9.848 | 14.805 | 105.46 | 96.31 | 104.82 | -560.700 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.349 | 10.059 | 13.266 | 92.64 | 102.41 | 107.19 | -561.897 eV | 4.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.240 | 9.625 | 13.490 | 95.83 | 99.58 | 108.36 | -61016.693 kJ/mol | 3.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.471 | 9.976 | 13.573 | 77.84 | 80.17 | 72.08 | -560.528 eV | 9.76% | 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.