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) | 3.868 | 20.106 | 12.888 | 90.00 | 104.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.858 | 19.892 | 12.877 | 90.00 | 104.96 | 90.00 | -655.385 eV | 0.27% | Download CIF |
| MACE-OFF | P21/c (14) | 3.719 | 19.716 | 12.348 | 90.00 | 104.01 | 90.00 | -82681.272 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 3.868 | 20.123 | 12.894 | 90.00 | 104.56 | 90.00 | -653.941 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.873 | 19.606 | 13.029 | 90.00 | 106.87 | 90.00 | -655.362 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.717 | 19.681 | 12.304 | 90.00 | 103.56 | 90.00 | -82681.269 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.858 | 19.819 | 12.721 | 90.00 | 104.70 | 90.00 | -653.902 eV | 0.51% | 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.