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 | Pca21 (29) | 12.204 | 4.140 | 22.387 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.267 | 3.824 | 22.400 | 90.00 | 90.00 | 90.00 | -725.570 eV | 1.37% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.039 | 4.030 | 22.302 | 90.00 | 90.00 | 90.00 | -95167.390 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pca21 (29) | 12.214 | 4.145 | 22.423 | 90.00 | 90.00 | 90.00 | -721.597 eV | 0.06% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.367 | 3.791 | 22.339 | 90.00 | 90.00 | 90.00 | -725.604 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.184 | 4.014 | 22.148 | 90.00 | 90.00 | 90.00 | -95167.279 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.360 | 4.127 | 22.312 | 90.00 | 90.00 | 90.00 | -721.485 eV | 0.32% | 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.