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) | 42.313 | 8.005 | 16.108 | 90.00 | 105.82 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 42.265 | 7.983 | 16.078 | 90.00 | 105.87 | 90.00 | -3342.757 eV | 0.10% | Download CIF |
| MACE-OFF | C2/c (15) | 41.002 | 7.855 | 15.755 | 90.00 | 105.15 | 90.00 | -423032.300 kJ/mol | 1.26% | Download CIF |
| UMA | C2/c (15) | 42.479 | 7.990 | 16.116 | 90.00 | 105.72 | 90.00 | -3328.618 eV | 0.11% | Download CIF |
| GAFF+MACE | C2/c (15) | 42.521 | 7.877 | 16.118 | 90.00 | 106.72 | 90.00 | -3342.825 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 41.263 | 7.821 | 15.938 | 90.00 | 106.71 | 90.00 | -423032.208 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | C2/c (15) | 42.538 | 7.788 | 16.178 | 90.00 | 106.49 | 90.00 | -3328.905 eV | 0.67% | 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.