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) | 15.204 | 9.108 | 12.209 | 90.00 | 109.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.646 | 8.884 | 11.760 | 90.00 | 108.22 | 90.00 | -1077.529 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 14.831 | 8.779 | 12.280 | 90.00 | 112.04 | 90.00 | -118705.753 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 15.076 | 9.097 | 12.083 | 90.00 | 109.93 | 90.00 | -1069.632 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.621 | 8.887 | 11.763 | 90.00 | 108.22 | 90.00 | -1077.531 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.826 | 8.801 | 12.279 | 90.00 | 112.13 | 90.00 | -118705.747 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.971 | 8.991 | 12.166 | 90.00 | 110.47 | 90.00 | -1069.670 eV | 0.66% | 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.