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) | 8.327 | 8.453 | 8.734 | 63.60 | 79.60 | 83.00 | - | - | Download CIF |
| MACE | P-1 (2) | 8.048 | 8.136 | 8.353 | 81.14 | 64.62 | 84.39 | -351.499 eV | 5.05% | Download CIF |
| MACE-OFF | P-1 (2) | 7.896 | 8.250 | 8.610 | 63.32 | 79.45 | 84.65 | -43488.216 kJ/mol | 1.69% | Download CIF |
| UMA Best | P-1 (2) | 8.208 | 8.422 | 8.712 | 63.78 | 80.00 | 83.25 | -348.906 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.926 | 8.126 | 8.298 | 84.92 | 85.60 | 66.05 | -351.505 eV | 6.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.985 | 8.216 | 8.569 | 63.74 | 79.83 | 85.53 | -43488.219 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.094 | 8.322 | 8.565 | 64.28 | 81.14 | 84.45 | -348.873 eV | 1.39% | 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.