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 | P32 (145) | 14.820 | 14.820 | 7.177 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P32 (145) | 14.589 | 14.589 | 6.964 | 90.00 | 90.00 | 120.00 | -970.333 eV | 1.01% | Download CIF |
| MACE-OFF | P32 (145) | 14.474 | 14.474 | 7.004 | 90.00 | 90.00 | 120.00 | -84971.013 kJ/mol | 1.18% | Download CIF |
| UMA | P32 (145) | 14.730 | 14.730 | 7.046 | 90.00 | 90.00 | 120.00 | -967.698 eV | 0.51% | Download CIF |
| GAFF+MACE | P32 (145) | 14.724 | 14.724 | 6.858 | 90.00 | 90.00 | 120.00 | -970.313 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 14.682 | 14.682 | 6.944 | 90.00 | 90.00 | 120.00 | -84970.806 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA Best | P32 (145) | 14.827 | 14.827 | 7.003 | 90.00 | 90.00 | 120.00 | -967.557 eV | 0.42% | 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.