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 | P21/m (11) | 10.073 | 7.078 | 12.266 | 90.00 | 110.34 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 9.979 | 7.044 | 11.791 | 90.00 | 109.47 | 90.00 | -537.877 eV | 0.96% | Download CIF |
| MACE-OFF | P21/m (11) | 9.943 | 6.818 | 11.958 | 90.00 | 108.12 | 90.00 | -63387.160 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/m (11) | 10.079 | 7.080 | 12.275 | 90.00 | 110.29 | 90.00 | -536.479 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.963 | 7.056 | 11.733 | 90.00 | 108.83 | 90.00 | -537.874 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.947 | 6.802 | 11.965 | 90.00 | 107.40 | 90.00 | -63387.155 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21 (4) | 9.994 | 6.854 | 12.414 | 90.00 | 108.15 | 90.00 | -536.425 eV | 1.06% | 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.