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) | 7.353 | 16.324 | 15.908 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.028 | 16.343 | 15.456 | 90.00 | 90.00 | 90.00 | -1311.417 eV | 1.23% | Download CIF |
| MACE-OFF | Pbca (61) | 6.153 | 17.418 | 16.191 | 90.00 | 90.00 | 90.00 | -155947.339 kJ/mol | 4.13% | Download CIF |
| UMA | Pbca (61) | 7.194 | 16.239 | 16.388 | 90.00 | 90.00 | 90.00 | -1307.382 eV | 0.95% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.865 | 16.063 | 14.936 | 90.00 | 90.00 | 90.00 | -1310.715 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.930 | 16.017 | 16.397 | 90.00 | 90.00 | 90.00 | -157336.413 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 7.286 | 16.366 | 16.514 | 90.00 | 90.00 | 90.00 | -1307.218 eV | 0.83% | 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.