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) | 12.050 | 10.052 | 20.265 | 90.00 | 125.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.882 | 9.656 | 20.009 | 90.00 | 124.89 | 90.00 | -1305.804 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 11.672 | 9.847 | 19.886 | 90.00 | 124.78 | 90.00 | -138740.110 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 12.052 | 10.057 | 20.271 | 90.00 | 125.52 | 90.00 | -1305.766 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.492 | 8.393 | 21.512 | 90.00 | 123.88 | 90.00 | -1305.527 eV | 4.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.133 | 8.631 | 21.234 | 90.00 | 122.94 | 90.00 | -138739.697 kJ/mol | 3.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.763 | 8.577 | 21.525 | 90.00 | 122.31 | 90.00 | -1305.246 eV | 4.77% | 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.