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/c (14) | 8.115 | 26.887 | 12.046 | 90.00 | 115.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.064 | 26.801 | 11.701 | 90.00 | 115.79 | 90.00 | -1615.751 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 7.868 | 26.481 | 11.453 | 90.00 | 115.40 | 90.00 | -170970.232 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 8.002 | 26.933 | 11.835 | 90.00 | 115.48 | 90.00 | -1608.716 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.308 | 26.367 | 11.243 | 90.00 | 114.09 | 90.00 | -1616.224 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.911 | 26.434 | 11.342 | 90.00 | 115.33 | 90.00 | -170970.281 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.015 | 26.921 | 11.724 | 90.00 | 115.08 | 90.00 | -1608.731 eV | 0.74% | 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.