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) | 15.921 | 6.896 | 9.143 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 16.594 | 6.593 | 9.274 | 90.00 | 90.00 | 90.00 | -651.892 eV | 1.68% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.428 | 6.621 | 9.552 | 90.00 | 90.00 | 90.00 | -126452.855 kJ/mol | 1.93% | Download CIF |
| UMA Best | Pca21 (29) | 16.213 | 7.019 | 9.303 | 90.00 | 90.00 | 90.00 | -648.986 eV | 0.90% | Download CIF |
| GAFF+MACE | Pca21 (29) | 16.580 | 6.552 | 9.291 | 90.00 | 90.00 | 90.00 | -651.842 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.595 | 6.696 | 9.356 | 90.00 | 90.00 | 90.00 | -126452.781 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | Pca21 (29) | 16.593 | 7.416 | 8.789 | 90.00 | 90.00 | 90.00 | -648.728 eV | 2.60% | 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.