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) | 12.189 | 16.083 | 16.262 | 70.95 | 82.18 | 70.93 | - | - | Download CIF |
| MACE | P-1 (2) | 11.962 | 15.951 | 16.118 | 71.85 | 82.41 | 71.56 | -2005.527 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 12.055 | 15.746 | 15.990 | 70.88 | 81.99 | 71.07 | -200699.708 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 12.192 | 16.086 | 16.266 | 70.95 | 82.18 | 70.93 | -1992.752 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.869 | 15.601 | 16.179 | 71.68 | 85.30 | 75.77 | -2005.685 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.023 | 15.341 | 16.223 | 70.53 | 83.66 | 73.83 | -200699.709 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.108 | 15.611 | 16.535 | 70.64 | 84.49 | 73.90 | -1992.665 eV | 1.40% | 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.