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) | 12.804 | 19.372 | 14.403 | 90.00 | 108.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.669 | 18.830 | 14.177 | 90.00 | 108.91 | 90.00 | -2218.535 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 12.625 | 18.880 | 14.131 | 90.00 | 108.49 | 90.00 | -252983.839 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 12.807 | 19.376 | 14.405 | 90.00 | 108.55 | 90.00 | -2213.081 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.667 | 19.285 | 14.271 | 90.00 | 110.28 | 90.00 | -2218.134 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.642 | 19.046 | 14.124 | 90.00 | 109.57 | 90.00 | -252983.664 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.895 | 19.482 | 14.395 | 90.00 | 109.62 | 90.00 | -2212.974 eV | 0.32% | 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.