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) | 6.048 | 12.934 | 12.806 | 90.00 | 115.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.734 | 12.519 | 11.765 | 90.00 | 112.04 | 90.00 | -596.054 eV | 3.08% | Download CIF |
| MACE-OFF | P21/c (14) | 6.200 | 12.393 | 12.836 | 90.00 | 116.96 | 90.00 | -68193.898 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 6.050 | 12.937 | 12.808 | 90.00 | 115.55 | 90.00 | -596.175 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.536 | 12.749 | 11.935 | 90.00 | 110.06 | 90.00 | -596.010 eV | 3.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.724 | 12.748 | 12.905 | 90.00 | 112.90 | 90.00 | -68193.738 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.683 | 13.002 | 12.820 | 90.00 | 112.00 | 90.00 | -596.094 eV | 1.44% | 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.