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 | P-1 (2) | 9.634 | 11.977 | 19.678 | 91.86 | 91.65 | 110.65 | - | - | Download CIF |
| MACE | P-1 (2) | 9.433 | 11.696 | 19.078 | 91.35 | 90.86 | 109.84 | -1347.669 eV | 1.44% | Download CIF |
| MACE-OFF | P-1 (2) | 9.221 | 11.589 | 19.328 | 91.89 | 92.04 | 109.86 | -141759.035 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 9.528 | 11.896 | 19.557 | 91.79 | 91.85 | 110.39 | -1341.915 eV | 0.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.340 | 11.746 | 19.176 | 91.99 | 90.50 | 109.87 | -1347.644 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.148 | 11.562 | 19.398 | 92.29 | 91.87 | 109.56 | -141759.019 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.347 | 11.773 | 19.660 | 92.67 | 91.22 | 110.33 | -1341.886 eV | 0.94% | 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.