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) | 4.558 | 27.052 | 10.737 | 90.00 | 99.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.507 | 25.960 | 9.258 | 90.00 | 95.02 | 90.00 | -902.075 eV | 6.89% | Download CIF |
| MACE-OFF | P21/c (14) | 4.317 | 27.302 | 10.971 | 90.00 | 99.72 | 90.00 | -123598.850 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 4.573 | 27.345 | 10.702 | 90.00 | 99.52 | 90.00 | -896.256 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.871 | 22.936 | 11.739 | 90.00 | 90.94 | 90.00 | -900.072 eV | 6.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.821 | 21.806 | 11.844 | 90.00 | 91.11 | 90.00 | -123598.437 kJ/mol | 6.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.742 | 22.739 | 12.109 | 90.00 | 90.51 | 90.00 | -894.796 eV | 6.33% | 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.