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 | Cc (9) | 12.448 | 14.088 | 9.799 | 90.00 | 121.41 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 12.772 | 13.870 | 10.006 | 90.00 | 124.69 | 90.00 | -987.804 eV | 1.35% | Download CIF |
| MACE-OFF | Cc (9) | 11.971 | 14.053 | 9.480 | 90.00 | 119.65 | 90.00 | -105816.606 kJ/mol | 1.39% | Download CIF |
| UMA Best | Cc (9) | 12.451 | 14.099 | 9.804 | 90.00 | 121.42 | 90.00 | -982.784 eV | 0.03% | Download CIF |
| GAFF+MACE | Cc (9) | 12.752 | 13.888 | 10.014 | 90.00 | 124.74 | 90.00 | -987.805 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.979 | 14.060 | 9.484 | 90.00 | 119.73 | 90.00 | -105816.582 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | Cc (9) | 12.256 | 14.232 | 9.817 | 90.00 | 120.58 | 90.00 | -982.703 eV | 0.54% | 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.