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 | C2/c (15) | 42.413 | 9.921 | 26.069 | 90.00 | 120.50 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 42.167 | 10.034 | 26.341 | 90.00 | 120.84 | 90.00 | -6256.714 eV | 0.49% | Download CIF |
| MACE-OFF | C2/c (15) | 42.157 | 9.686 | 25.790 | 90.00 | 120.99 | 90.00 | -690161.499 kJ/mol | 0.72% | Download CIF |
| UMA Best | C2/c (15) | 42.632 | 10.032 | 26.221 | 90.00 | 120.46 | 90.00 | -6217.850 eV | 0.37% | Download CIF |
| GAFF+MACE | C2/c (15) | 42.003 | 10.078 | 26.514 | 90.00 | 121.12 | 90.00 | -6255.283 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 41.292 | 9.661 | 25.846 | 90.00 | 120.18 | 90.00 | -690160.554 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | C2/c (15) | 42.116 | 9.996 | 26.422 | 90.00 | 120.28 | 90.00 | -6216.898 eV | 0.49% | 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.