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) | 17.832 | 7.732 | 12.588 | 90.00 | 107.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.341 | 7.656 | 12.623 | 90.00 | 108.38 | 90.00 | -1118.918 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 17.375 | 7.417 | 12.059 | 90.00 | 106.98 | 90.00 | -114379.702 kJ/mol | 1.84% | Download CIF |
| UMA Best | P21/c (14) | 17.769 | 7.582 | 12.469 | 90.00 | 107.66 | 90.00 | -1114.460 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.340 | 7.655 | 12.632 | 90.00 | 108.39 | 90.00 | -1118.918 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.507 | 7.426 | 11.926 | 90.00 | 107.25 | 90.00 | -114379.703 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.868 | 7.627 | 12.307 | 90.00 | 107.70 | 90.00 | -1114.444 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.