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) | 11.130 | 13.028 | 24.740 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.958 | 12.826 | 23.265 | 90.00 | 90.00 | 90.00 | -2511.118 eV | 1.51% | Download CIF |
| MACE-OFF | Pbca (61) | 10.862 | 12.869 | 24.099 | 90.00 | 90.00 | 90.00 | -274699.584 kJ/mol | 1.04% | Download CIF |
| UMA Best | Pbca (61) | 11.042 | 12.999 | 24.639 | 90.00 | 90.00 | 90.00 | -2498.990 eV | 0.24% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.960 | 12.824 | 23.220 | 90.00 | 90.00 | 90.00 | -2511.132 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.879 | 12.834 | 24.065 | 90.00 | 90.00 | 90.00 | -274699.591 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.039 | 12.947 | 24.576 | 90.00 | 90.00 | 90.00 | -2499.053 eV | 0.35% | 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.