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) | 10.028 | 9.513 | 12.381 | 90.00 | 95.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.715 | 9.580 | 11.888 | 90.00 | 92.27 | 90.00 | -783.308 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 9.644 | 9.280 | 11.994 | 90.00 | 93.83 | 90.00 | -81309.712 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 9.928 | 9.459 | 12.231 | 90.00 | 95.26 | 90.00 | -782.262 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.831 | 9.815 | 11.506 | 90.00 | 91.26 | 90.00 | -783.214 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.819 | 9.445 | 11.669 | 90.00 | 92.14 | 90.00 | -81309.629 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.161 | 9.672 | 11.664 | 90.00 | 92.36 | 90.00 | -782.197 eV | 1.74% | 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.