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) | 7.447 | 29.068 | 8.343 | 90.00 | 120.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.559 | 28.634 | 8.304 | 90.00 | 121.89 | 90.00 | -1046.953 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 7.406 | 28.644 | 8.269 | 90.00 | 120.31 | 90.00 | -126223.395 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 7.447 | 29.099 | 8.342 | 90.00 | 120.67 | 90.00 | -1043.492 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.696 | 28.985 | 8.012 | 90.00 | 121.23 | 90.00 | -1046.965 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.468 | 28.248 | 7.926 | 90.00 | 114.68 | 90.00 | -126223.263 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.485 | 29.099 | 8.090 | 90.00 | 117.25 | 90.00 | -1043.029 eV | 0.93% | 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.