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) | 19.831 | 5.358 | 7.856 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 19.673 | 5.313 | 7.713 | 90.00 | 90.00 | 90.00 | -537.769 eV | 0.58% | Download CIF |
| MACE-OFF | Pca21 (29) | 20.484 | 5.255 | 7.444 | 90.00 | 90.00 | 90.00 | -85095.324 kJ/mol | 1.74% | Download CIF |
| UMA Best | Pca21 (29) | 19.830 | 5.379 | 7.887 | 90.00 | 90.00 | 90.00 | -539.834 eV | 0.13% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.831 | 5.070 | 7.840 | 90.00 | 90.00 | 90.00 | -537.239 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 20.508 | 5.216 | 7.492 | 90.00 | 90.00 | 90.00 | -85095.267 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.175 | 5.316 | 7.906 | 90.00 | 90.00 | 90.00 | -539.763 eV | 0.52% | 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.