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) | 10.634 | 6.171 | 20.020 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.355 | 6.486 | 19.199 | 90.00 | 90.00 | 90.00 | -903.981 eV | 3.54% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.246 | 6.157 | 19.914 | 90.00 | 90.00 | 90.00 | -89893.489 kJ/mol | 0.74% | Download CIF |
| UMA Best | Pca21 (29) | 10.441 | 6.223 | 20.011 | 90.00 | 90.00 | 90.00 | -899.421 eV | 0.45% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.430 | 6.446 | 19.240 | 90.00 | 90.00 | 90.00 | -903.954 eV | 3.28% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.072 | 6.260 | 19.876 | 90.00 | 90.00 | 90.00 | -89893.496 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.356 | 6.261 | 20.013 | 90.00 | 90.00 | 90.00 | -899.353 eV | 0.68% | 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.