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) | 10.586 | 13.140 | 11.419 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.545 | 10.705 | 13.330 | 90.00 | 90.00 | 90.00 | -1055.287 eV | 5.94% | Download CIF |
| MACE-OFF Best | Pbca (61) | 10.477 | 13.222 | 11.373 | 90.00 | 90.00 | 90.00 | -195501.713 kJ/mol | 0.34% | Download CIF |
| UMA | Pbca (61) | 10.852 | 13.393 | 11.592 | 90.00 | 90.00 | 90.00 | -1047.063 eV | 0.99% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.925 | 13.963 | 10.689 | 90.00 | 90.00 | 90.00 | -1055.118 eV | 3.15% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.623 | 13.958 | 10.902 | 90.00 | 90.00 | 90.00 | -195500.449 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.004 | 13.797 | 11.197 | 90.00 | 90.00 | 90.00 | -1046.336 eV | 1.82% | 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.