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) | 8.235 | 28.508 | 13.230 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.033 | 28.302 | 13.104 | 90.00 | 90.00 | 90.00 | -2119.604 eV | 0.69% | Download CIF |
| MACE-OFF | Pbca (61) | 8.026 | 27.865 | 13.002 | 90.00 | 90.00 | 90.00 | -237455.735 kJ/mol | 1.09% | Download CIF |
| UMA Best | Pbca (61) | 8.236 | 28.516 | 13.236 | 90.00 | 90.00 | 90.00 | -2107.853 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.046 | 28.240 | 13.029 | 90.00 | 90.00 | 90.00 | -2119.957 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.963 | 27.838 | 13.218 | 90.00 | 90.00 | 90.00 | -237455.577 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.177 | 28.351 | 13.421 | 90.00 | 90.00 | 90.00 | -2107.754 eV | 0.45% | 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.