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/m (12) | 16.328 | 5.879 | 7.803 | 90.00 | 90.11 | 90.00 | - | - | Download CIF |
| MACE | C2/m (12) | 15.404 | 5.836 | 8.139 | 90.00 | 92.49 | 90.00 | -505.013 eV | 2.00% | Download CIF |
| MACE-OFF Best | C2/m (12) | 15.995 | 5.795 | 7.787 | 90.00 | 90.71 | 90.00 | -77771.956 kJ/mol | 0.66% | Download CIF |
| UMA | C2/m (12) | 16.479 | 6.044 | 7.895 | 90.00 | 90.18 | 90.00 | -504.032 eV | 0.83% | Download CIF |
| GAFF+MACE | C2/m (12) | 15.375 | 5.833 | 8.239 | 90.00 | 91.98 | 90.00 | -504.979 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | C2/m (12) | 15.825 | 5.791 | 7.942 | 90.00 | 91.22 | 90.00 | -77771.945 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | C2/m (12) | 16.248 | 6.104 | 7.970 | 90.00 | 90.43 | 90.00 | -504.023 eV | 1.11% | 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.