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) | 6.956 | 7.304 | 13.288 | 100.99 | 95.56 | 107.42 | - | - | Download CIF |
| MACE | P-1 (2) | 6.922 | 7.606 | 12.662 | 101.15 | 92.72 | 107.84 | -399.437 eV | 1.87% | Download CIF |
| MACE-OFF | P-1 (2) | 6.879 | 7.326 | 13.336 | 102.43 | 94.49 | 106.53 | -57775.885 kJ/mol | 0.61% | Download CIF |
| UMA Best | P-1 (2) | 6.958 | 7.311 | 13.309 | 101.01 | 95.56 | 107.43 | -397.845 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.854 | 7.898 | 12.493 | 75.72 | 87.01 | 71.92 | -399.492 eV | 9.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.779 | 7.433 | 13.276 | 104.32 | 92.45 | 105.75 | -57775.908 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.958 | 7.230 | 13.398 | 98.24 | 97.89 | 107.72 | -397.812 eV | 0.81% | 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.