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) | 6.274 | 11.626 | 15.694 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.199 | 11.642 | 15.830 | 90.00 | 90.00 | 90.00 | -770.217 eV | 0.37% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.299 | 11.572 | 15.734 | 90.00 | 90.00 | 90.00 | -134060.898 kJ/mol | 0.19% | Download CIF |
| UMA | P212121 (19) | 6.270 | 11.845 | 15.900 | 90.00 | 90.00 | 90.00 | -767.007 eV | 0.54% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.200 | 11.647 | 16.002 | 90.00 | 90.00 | 90.00 | -770.095 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.293 | 11.481 | 15.764 | 90.00 | 90.00 | 90.00 | -134060.861 kJ/mol | 0.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.263 | 11.848 | 15.989 | 90.00 | 90.00 | 90.00 | -766.958 eV | 0.66% | 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.