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) | 15.367 | 4.850 | 19.963 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 16.829 | 4.470 | 18.874 | 90.00 | 90.00 | 90.00 | -999.462 eV | 3.80% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.213 | 4.134 | 19.313 | 90.00 | 90.00 | 90.00 | -121341.950 kJ/mol | 3.17% | Download CIF |
| UMA Best | Pca21 (29) | 15.432 | 4.841 | 19.772 | 90.00 | 90.00 | 90.00 | -996.218 eV | 0.26% | Download CIF |
| GAFF+MACE | Pca21 (29) | 16.932 | 4.439 | 18.807 | 90.00 | 90.00 | 90.00 | -999.461 eV | 4.07% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.172 | 4.765 | 19.735 | 90.00 | 90.00 | 90.00 | -122657.462 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.765 | 4.778 | 19.861 | 90.00 | 90.00 | 90.00 | -996.096 eV | 0.76% | 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.