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) | 6.895 | 7.862 | 11.592 | 72.22 | 79.66 | 82.43 | - | - | Download CIF |
| MACE | P-1 (2) | 7.213 | 7.829 | 11.376 | 72.77 | 79.83 | 82.73 | -408.311 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 6.966 | 7.742 | 11.430 | 71.33 | 79.38 | 78.11 | -44543.711 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 6.948 | 7.887 | 11.668 | 72.27 | 79.67 | 82.43 | -406.670 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.442 | 7.801 | 11.405 | 109.75 | 98.57 | 103.15 | -408.187 eV | 8.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.287 | 7.705 | 11.476 | 108.22 | 98.82 | 104.61 | -44543.687 kJ/mol | 8.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.422 | 7.826 | 11.610 | 108.38 | 98.44 | 103.79 | -406.607 eV | 8.44% | 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.