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) | 6.754 | 10.796 | 15.179 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.779 | 11.287 | 14.782 | 90.00 | 90.00 | 90.00 | -632.136 eV | 1.26% | Download CIF |
| MACE-OFF | P212121 (19) | 6.776 | 10.935 | 15.293 | 90.00 | 90.00 | 90.00 | -138099.418 kJ/mol | 0.39% | Download CIF |
| UMA | P212121 (19) | 6.843 | 10.991 | 15.381 | 90.00 | 90.00 | 90.00 | -637.492 eV | 0.74% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.591 | 11.343 | 15.256 | 90.00 | 90.00 | 90.00 | -631.879 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF Best | P212121 (19) | 6.785 | 10.953 | 15.162 | 90.00 | 90.00 | 90.00 | -138099.406 kJ/mol | 0.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.837 | 11.122 | 15.235 | 90.00 | 90.00 | 90.00 | -637.483 eV | 0.77% | 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.