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) | 11.570 | 13.039 | 22.039 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.585 | 13.387 | 21.808 | 90.00 | 90.00 | 90.00 | -2273.329 eV | 0.64% | Download CIF |
| MACE-OFF | Pbca (61) | 11.534 | 12.851 | 21.894 | 90.00 | 90.00 | 90.00 | -289220.905 kJ/mol | 0.40% | Download CIF |
| UMA Best | Pbca (61) | 11.592 | 13.214 | 22.073 | 90.00 | 90.00 | 90.00 | -2267.477 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.779 | 13.141 | 21.418 | 90.00 | 90.00 | 90.00 | -2274.378 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.684 | 12.775 | 21.957 | 90.00 | 90.00 | 90.00 | -289220.722 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.763 | 13.106 | 22.204 | 90.00 | 90.00 | 90.00 | -2267.335 eV | 0.49% | 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.