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) | 6.124 | 18.822 | 11.747 | 90.00 | 104.96 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.124 | 18.822 | 11.747 | 90.00 | 104.96 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.055 | 18.626 | 11.642 | 90.00 | 104.90 | 90.00 | -167415.532 kJ/mol | 0.52% | Download CIF |
| UMA | P21/c (14) | 6.198 | 18.939 | 11.769 | 90.00 | 103.83 | 90.00 | -743.336 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.124 | 18.822 | 11.747 | 90.00 | 104.96 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.221 | 18.222 | 11.519 | 90.00 | 108.17 | 90.00 | -167415.637 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.232 | 18.866 | 11.759 | 90.00 | 104.55 | 90.00 | -743.272 eV | 0.39% | 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.