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) | 20.488 | 10.623 | 6.537 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 19.998 | 10.409 | 6.644 | 90.00 | 90.00 | 90.00 | -978.054 eV | 1.01% | Download CIF |
| MACE-OFF | Pca21 (29) | 20.188 | 10.462 | 6.391 | 90.00 | 90.00 | 90.00 | -91442.753 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pca21 (29) | 20.515 | 10.622 | 6.558 | 90.00 | 90.00 | 90.00 | -974.693 eV | 0.08% | Download CIF |
| GAFF+MACE | Pca21 (29) | 19.874 | 10.466 | 6.579 | 90.00 | 90.00 | 90.00 | -977.784 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 20.015 | 10.659 | 6.441 | 90.00 | 90.00 | 90.00 | -91442.661 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.199 | 10.722 | 6.608 | 90.00 | 90.00 | 90.00 | -974.527 eV | 0.57% | 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.