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) | 10.331 | 13.597 | 12.554 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.255 | 13.695 | 12.760 | 90.00 | 90.00 | 90.00 | -1147.135 eV | 0.51% | Download CIF |
| MACE-OFF | Pbca (61) | 10.463 | 14.183 | 11.977 | 90.00 | 90.00 | 90.00 | -212689.928 kJ/mol | 1.70% | Download CIF |
| UMA Best | Pbca (61) | 10.491 | 13.663 | 12.684 | 90.00 | 90.00 | 90.00 | -1137.996 eV | 0.51% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.991 | 13.675 | 13.051 | 90.00 | 90.00 | 90.00 | -1147.166 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.037 | 11.554 | 13.831 | 90.00 | 90.00 | 90.00 | -212689.667 kJ/mol | 5.34% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.613 | 13.757 | 11.704 | 90.00 | 90.00 | 90.00 | -1137.797 eV | 3.39% | 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.