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) | 20.259 | 4.078 | 6.828 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 20.259 | 4.078 | 6.828 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 19.898 | 3.961 | 6.824 | 90.00 | 90.00 | 90.00 | -53056.386 kJ/mol | 0.78% | Download CIF |
| UMA | Pca21 (29) | 20.165 | 4.076 | 6.780 | 90.00 | 90.00 | 90.00 | -391.411 eV | 0.20% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.259 | 4.078 | 6.828 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.051 | 3.757 | 6.880 | 90.00 | 90.00 | 90.00 | -53056.314 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.375 | 3.862 | 6.816 | 90.00 | 90.00 | 90.00 | -391.336 eV | 1.83% | 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.