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 | P212121 (19) | 6.831 | 7.437 | 20.551 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.868 | 8.622 | 17.502 | 90.00 | 90.00 | 90.00 | -690.849 eV | 5.22% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.843 | 7.585 | 20.131 | 90.00 | 90.00 | 90.00 | -113917.917 kJ/mol | 0.70% | Download CIF |
| UMA | P212121 (19) | 7.030 | 7.601 | 20.796 | 90.00 | 90.00 | 90.00 | -688.163 eV | 1.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.734 | 7.099 | 22.974 | 90.00 | 90.00 | 90.00 | -690.645 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.795 | 7.223 | 21.910 | 90.00 | 90.00 | 90.00 | -113917.685 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.013 | 7.403 | 22.239 | 90.00 | 90.00 | 90.00 | -687.932 eV | 1.89% | 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.