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) | 12.969 | 13.024 | 17.323 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.680 | 12.933 | 16.962 | 90.00 | 90.00 | 90.00 | -1950.783 eV | 0.84% | Download CIF |
| MACE-OFF | Pbca (61) | 12.642 | 17.352 | 12.806 | 90.00 | 90.00 | 90.00 | -207876.920 kJ/mol | 10.30% | Download CIF |
| UMA Best | Pbca (61) | 12.971 | 13.026 | 17.327 | 90.00 | 90.00 | 90.00 | -1942.471 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.762 | 13.580 | 17.343 | 90.00 | 90.00 | 90.00 | -1950.383 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.330 | 13.435 | 17.866 | 90.00 | 90.00 | 90.00 | -207877.196 kJ/mol | 3.15% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.694 | 13.629 | 17.748 | 90.00 | 90.00 | 90.00 | -1942.314 eV | 2.82% | 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.