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) | 12.245 | 12.902 | 12.966 | 103.64 | 102.82 | 113.38 | - | - | Download CIF |
| MACE | P-1 (2) | 12.181 | 12.714 | 12.755 | 103.03 | 114.19 | 102.60 | -1114.817 eV | 2.71% | Download CIF |
| MACE-OFF | P-1 (2) | 11.491 | 11.886 | 11.987 | 101.68 | 108.50 | 113.45 | -97164.292 kJ/mol | 4.31% | Download CIF |
| UMA Best | P-1 (2) | 12.148 | 12.783 | 12.958 | 103.31 | 103.04 | 113.53 | -1110.191 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.241 | 12.753 | 12.808 | 103.02 | 114.96 | 101.69 | -1114.742 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.064 | 12.717 | 12.753 | 102.82 | 114.45 | 102.70 | -98526.412 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.141 | 12.790 | 12.923 | 102.87 | 102.65 | 114.47 | -1110.133 eV | 0.53% | 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.