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) | 12.079 | 9.117 | 15.134 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.953 | 9.219 | 14.754 | 90.00 | 90.00 | 90.00 | -1117.165 eV | 0.78% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.998 | 8.808 | 14.861 | 90.00 | 90.00 | 90.00 | -124172.177 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pca21 (29) | 12.062 | 9.106 | 15.116 | 90.00 | 90.00 | 90.00 | -1112.471 eV | 0.06% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.019 | 9.330 | 14.518 | 90.00 | 90.00 | 90.00 | -1117.171 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.164 | 9.176 | 14.293 | 90.00 | 90.00 | 90.00 | -124172.097 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.180 | 9.249 | 14.463 | 90.00 | 90.00 | 90.00 | -1112.417 eV | 1.12% | 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.