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) | 7.796 | 14.661 | 14.924 | 90.00 | 112.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.829 | 14.495 | 14.843 | 90.00 | 112.52 | 90.00 | -1065.861 eV | 0.35% | Download CIF |
| MACE-OFF | P21/c (14) | 7.891 | 14.156 | 14.217 | 90.00 | 109.46 | 90.00 | -122749.693 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 7.798 | 14.667 | 14.931 | 90.00 | 112.51 | 90.00 | -1062.289 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.137 | 14.197 | 14.202 | 90.00 | 109.92 | 90.00 | -1065.919 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.821 | 14.242 | 14.377 | 90.00 | 107.17 | 90.00 | -122749.686 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.912 | 14.546 | 14.868 | 90.00 | 108.96 | 90.00 | -1062.115 eV | 0.77% | 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.