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) | 13.283 | 13.585 | 7.681 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 13.491 | 13.434 | 7.638 | 90.00 | 90.00 | 90.00 | -957.458 eV | 0.54% | Download CIF |
| MACE-OFF | Pca21 (29) | 13.272 | 13.630 | 7.474 | 90.00 | 90.00 | 90.00 | -105687.864 kJ/mol | 0.52% | Download CIF |
| UMA Best | Pca21 (29) | 13.291 | 13.594 | 7.683 | 90.00 | 90.00 | 90.00 | -954.895 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 13.581 | 13.263 | 7.652 | 90.00 | 90.00 | 90.00 | -957.472 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 13.150 | 13.566 | 7.571 | 90.00 | 90.00 | 90.00 | -105687.869 kJ/mol | 0.43% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.232 | 13.742 | 7.643 | 90.00 | 90.00 | 90.00 | -954.910 eV | 0.34% | 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.