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) | 7.144 | 24.645 | 9.770 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.005 | 22.462 | 10.341 | 90.00 | 90.00 | 90.00 | -1105.652 eV | 2.77% | Download CIF |
| MACE-OFF | Pbca (61) | 6.899 | 24.400 | 9.724 | 90.00 | 90.00 | 90.00 | -160322.189 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbca (61) | 6.999 | 24.291 | 9.824 | 90.00 | 90.00 | 90.00 | -1095.989 eV | 0.67% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.079 | 22.276 | 10.321 | 90.00 | 90.00 | 90.00 | -1105.676 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.058 | 24.312 | 9.202 | 90.00 | 90.00 | 90.00 | -160322.401 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.218 | 24.232 | 9.439 | 90.00 | 90.00 | 90.00 | -1095.742 eV | 1.02% | 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.