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 | Pbca (61) | 14.299 | 16.228 | 14.485 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.878 | 15.921 | 14.064 | 90.00 | 90.00 | 90.00 | -2316.364 eV | 1.29% | Download CIF |
| MACE-OFF | Pbca (61) | 14.253 | 14.257 | 15.777 | 90.00 | 90.00 | 90.00 | -261578.190 kJ/mol | 3.56% | Download CIF |
| UMA Best | Pbca (61) | 14.300 | 16.229 | 14.487 | 90.00 | 90.00 | 90.00 | -2307.707 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 14.038 | 14.077 | 15.799 | 90.00 | 90.00 | 90.00 | -2316.593 eV | 4.03% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 14.226 | 15.797 | 14.268 | 90.00 | 90.00 | 90.00 | -261578.197 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | Pbca (61) | 14.243 | 16.288 | 14.444 | 90.00 | 90.00 | 90.00 | -2307.431 eV | 0.17% | 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.