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) | 10.303 | 11.338 | 22.754 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 10.212 | 11.235 | 22.645 | 90.00 | 90.00 | 90.00 | -1814.853 eV | 0.38% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.022 | 11.186 | 22.210 | 90.00 | 90.00 | 90.00 | -199315.501 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pca21 (29) | 10.306 | 11.339 | 22.757 | 90.00 | 90.00 | 90.00 | -1809.952 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.197 | 11.108 | 22.681 | 90.00 | 90.00 | 90.00 | -1814.851 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.022 | 11.173 | 22.216 | 90.00 | 90.00 | 90.00 | -199315.498 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.276 | 11.261 | 22.692 | 90.00 | 90.00 | 90.00 | -1809.880 eV | 0.20% | 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.