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) | 14.910 | 6.034 | 19.680 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.687 | 6.530 | 18.432 | 90.00 | 90.00 | 90.00 | -1125.442 eV | 2.68% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.953 | 5.984 | 19.361 | 90.00 | 90.00 | 90.00 | -192807.524 kJ/mol | 0.46% | Download CIF |
| UMA | Pca21 (29) | 15.077 | 6.087 | 19.906 | 90.00 | 90.00 | 90.00 | -1118.174 eV | 0.52% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.687 | 6.532 | 18.430 | 90.00 | 90.00 | 90.00 | -1125.441 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF Best | Pca21 (29) | 14.917 | 6.007 | 19.326 | 90.00 | 90.00 | 90.00 | -192807.449 kJ/mol | 0.38% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.992 | 6.085 | 20.061 | 90.00 | 90.00 | 90.00 | -1118.087 eV | 0.55% | 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.