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 | P-1 (2) | 9.328 | 9.687 | 10.089 | 97.07 | 107.00 | 100.67 | - | - | Download CIF |
| MACE | P-1 (2) | 9.233 | 9.592 | 10.067 | 97.29 | 106.96 | 100.89 | -581.830 eV | 0.41% | Download CIF |
| MACE-OFF | P-1 (2) | 9.048 | 9.483 | 10.130 | 97.53 | 109.18 | 98.46 | -78428.206 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 9.324 | 9.678 | 10.095 | 96.98 | 107.05 | 100.76 | -579.405 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.780 | 9.826 | 10.301 | 100.91 | 105.34 | 99.94 | -581.841 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.814 | 9.712 | 10.198 | 99.54 | 108.15 | 98.64 | -78428.208 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.871 | 9.888 | 10.131 | 98.77 | 107.74 | 99.99 | -579.426 eV | 1.52% | 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.