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) | 14.854 | 11.196 | 25.079 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.667 | 11.201 | 24.392 | 90.00 | 90.00 | 90.00 | -2823.633 eV | 0.67% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.720 | 11.149 | 24.647 | 90.00 | 90.00 | 90.00 | -295535.990 kJ/mol | 0.51% | Download CIF |
| UMA Best | Pca21 (29) | 14.841 | 11.204 | 25.063 | 90.00 | 90.00 | 90.00 | -2813.206 eV | 0.04% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.706 | 11.233 | 24.117 | 90.00 | 90.00 | 90.00 | -2823.637 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.696 | 11.167 | 24.300 | 90.00 | 90.00 | 90.00 | -295536.085 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.910 | 11.267 | 24.553 | 90.00 | 90.00 | 90.00 | -2813.010 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.