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 | P21/c (14) | 19.065 | 11.506 | 15.109 | 90.00 | 108.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.467 | 11.638 | 14.962 | 90.00 | 104.18 | 90.00 | -2214.543 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 18.957 | 11.329 | 14.533 | 90.00 | 101.53 | 90.00 | -265647.666 kJ/mol | 1.67% | Download CIF |
| UMA | P21/c (14) | 19.278 | 11.554 | 14.815 | 90.00 | 103.84 | 90.00 | -2204.922 eV | 1.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.266 | 11.460 | 15.822 | 90.00 | 107.56 | 90.00 | -2215.928 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 18.888 | 11.351 | 15.171 | 90.00 | 107.18 | 90.00 | -265647.985 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.181 | 11.506 | 15.654 | 90.00 | 108.15 | 90.00 | -2205.715 eV | 0.78% | 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.