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 | P-1 (2) | 7.812 | 7.825 | 10.802 | 108.58 | 108.24 | 93.38 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.813 | 7.839 | 10.806 | 108.87 | 108.06 | 93.40 | -392.680 eV | 0.08% | Download CIF |
| MACE-OFF | P-1 (2) | 7.717 | 7.767 | 10.615 | 108.22 | 107.76 | 94.81 | -52823.115 kJ/mol | 0.82% | Download CIF |
| UMA | P-1 (2) | 7.856 | 7.861 | 10.854 | 108.28 | 108.50 | 93.44 | -391.784 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.875 | 7.911 | 10.801 | 106.87 | 107.79 | 98.89 | -392.862 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.863 | 7.999 | 10.369 | 110.01 | 107.96 | 95.05 | -52823.105 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.023 | 8.081 | 10.776 | 111.08 | 110.38 | 92.77 | -391.696 eV | 1.52% | 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.