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) | 21.386 | 6.845 | 7.678 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 20.993 | 6.753 | 7.705 | 90.00 | 90.00 | 90.00 | -774.111 eV | 0.59% | Download CIF |
| MACE-OFF | Pca21 (29) | 20.775 | 6.795 | 7.365 | 90.00 | 90.00 | 90.00 | -85348.837 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pca21 (29) | 21.298 | 6.779 | 7.630 | 90.00 | 90.00 | 90.00 | -771.324 eV | 0.33% | Download CIF |
| GAFF+MACE | Pca21 (29) | 21.009 | 6.657 | 7.805 | 90.00 | 90.00 | 90.00 | -774.119 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.027 | 6.601 | 7.485 | 90.00 | 90.00 | 90.00 | -85348.706 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.453 | 6.702 | 7.665 | 90.00 | 90.00 | 90.00 | -771.286 eV | 0.43% | 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.