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) | 7.009 | 8.081 | 15.218 | 101.97 | 99.14 | 102.16 | - | - | Download CIF |
| MACE | P-1 (2) | 6.871 | 7.912 | 14.913 | 100.52 | 99.32 | 102.19 | -582.941 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 6.948 | 8.019 | 15.084 | 102.19 | 99.08 | 102.04 | -67615.196 kJ/mol | 0.46% | Download CIF |
| UMA Best | P-1 (2) | 7.014 | 8.089 | 15.234 | 101.97 | 99.14 | 102.15 | -579.980 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.912 | 7.942 | 14.960 | 99.84 | 100.46 | 103.83 | -582.909 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.982 | 7.957 | 15.146 | 101.30 | 100.29 | 103.56 | -67615.167 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.132 | 8.016 | 15.375 | 100.82 | 100.54 | 104.13 | -579.896 eV | 1.02% | 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.