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) | 10.569 | 13.131 | 11.379 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.627 | 10.644 | 13.291 | 90.00 | 90.00 | 90.00 | -1055.273 eV | 6.05% | Download CIF |
| MACE-OFF Best | Pbca (61) | 10.482 | 13.224 | 11.367 | 90.00 | 90.00 | 90.00 | -195501.716 kJ/mol | 0.27% | Download CIF |
| UMA | Pbca (61) | 10.857 | 13.398 | 11.581 | 90.00 | 90.00 | 90.00 | -1047.062 eV | 1.09% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.928 | 13.960 | 10.689 | 90.00 | 90.00 | 90.00 | -1055.115 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.291 | 13.799 | 11.269 | 90.00 | 90.00 | 90.00 | -195501.282 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.004 | 13.797 | 11.198 | 90.00 | 90.00 | 90.00 | -1046.336 eV | 1.80% | 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.