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) | 27.327 | 4.839 | 21.664 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 27.212 | 4.812 | 21.552 | 90.00 | 90.00 | 90.00 | -1866.375 eV | 0.25% | Download CIF |
| MACE-OFF | Pca21 (29) | 27.324 | 4.841 | 20.458 | 90.00 | 90.00 | 90.00 | -227535.194 kJ/mol | 0.94% | Download CIF |
| UMA Best | Pca21 (29) | 27.333 | 4.839 | 21.666 | 90.00 | 90.00 | 90.00 | -1864.065 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 27.292 | 4.744 | 21.488 | 90.00 | 90.00 | 90.00 | -1866.259 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 27.320 | 4.832 | 20.476 | 90.00 | 90.00 | 90.00 | -227535.187 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | Pca21 (29) | 27.203 | 4.806 | 21.279 | 90.00 | 90.00 | 90.00 | -1863.953 eV | 0.49% | 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.