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) | 22.642 | 6.532 | 23.739 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 22.343 | 6.468 | 23.244 | 90.00 | 90.00 | 90.00 | -2429.457 eV | 0.73% | Download CIF |
| MACE-OFF | Pca21 (29) | 22.549 | 6.417 | 23.072 | 90.00 | 90.00 | 90.00 | -242231.066 kJ/mol | 0.83% | Download CIF |
| UMA Best | Pca21 (29) | 22.646 | 6.533 | 23.742 | 90.00 | 90.00 | 90.00 | -2419.917 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 21.719 | 6.695 | 23.333 | 90.00 | 90.00 | 90.00 | -2429.698 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.404 | 6.641 | 23.521 | 90.00 | 90.00 | 90.00 | -242230.691 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.687 | 6.749 | 23.980 | 90.00 | 90.00 | 90.00 | -2419.462 eV | 1.42% | 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.