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) | 11.058 | 9.531 | 14.328 | 90.00 | 120.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.737 | 8.880 | 15.596 | 90.00 | 113.40 | 90.00 | -774.985 eV | 3.76% | Download CIF |
| MACE-OFF | P21/c (14) | 11.491 | 9.115 | 14.223 | 90.00 | 121.56 | 90.00 | -147596.273 kJ/mol | 1.59% | Download CIF |
| UMA | P21/c (14) | 11.207 | 9.626 | 14.576 | 90.00 | 120.52 | 90.00 | -772.010 eV | 0.69% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 11.058 | 9.531 | 14.328 | 90.00 | 120.58 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.052 | 9.282 | 13.598 | 90.00 | 118.92 | 90.00 | -147595.706 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.915 | 9.505 | 14.744 | 90.00 | 118.24 | 90.00 | -771.930 eV | 0.96% | 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.