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) | 6.165 | 7.273 | 17.158 | 90.70 | 100.10 | 91.37 | - | - | Download CIF |
| MACE | P-1 (2) | 6.082 | 7.226 | 16.781 | 89.01 | 79.61 | 89.02 | -508.572 eV | 2.97% | Download CIF |
| MACE-OFF | P-1 (2) | 5.937 | 6.826 | 16.704 | 89.39 | 81.41 | 89.62 | -52972.677 kJ/mol | 4.10% | Download CIF |
| UMA Best | P-1 (2) | 6.169 | 7.274 | 17.175 | 90.69 | 100.13 | 91.36 | -505.928 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.062 | 7.226 | 16.728 | 89.57 | 80.04 | 89.28 | -508.571 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.011 | 6.724 | 16.801 | 89.27 | 81.10 | 89.92 | -52972.655 kJ/mol | 4.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.135 | 7.049 | 17.172 | 90.66 | 100.19 | 90.85 | -505.908 eV | 0.67% | 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.