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) | 7.895 | 22.055 | 7.332 | 90.00 | 97.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.758 | 21.485 | 7.339 | 90.00 | 97.44 | 90.00 | -807.894 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 7.824 | 21.868 | 7.233 | 90.00 | 96.47 | 90.00 | -144935.365 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 7.854 | 22.299 | 7.371 | 90.00 | 97.78 | 90.00 | -805.183 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.882 | 21.441 | 7.267 | 90.00 | 97.67 | 90.00 | -807.868 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.945 | 21.879 | 7.158 | 90.00 | 96.82 | 90.00 | -144935.437 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.056 | 22.507 | 7.189 | 90.00 | 97.90 | 90.00 | -805.047 eV | 1.01% | 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.