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 | Aea2 (41) | 15.750 | 13.470 | 13.356 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 15.749 | 13.450 | 13.242 | 90.00 | 90.00 | 90.00 | -1822.613 eV | 0.17% | Download CIF |
| MACE-OFF | Aea2 (41) | 15.301 | 13.172 | 13.361 | 90.00 | 90.00 | 90.00 | -195860.286 kJ/mol | 0.85% | Download CIF |
| UMA Best | Aea2 (41) | 15.749 | 13.472 | 13.362 | 90.00 | 90.00 | 90.00 | -1815.009 eV | 0.01% | Download CIF |
| GAFF+MACE | Aea2 (41) | 16.226 | 13.299 | 13.030 | 90.00 | 90.00 | 90.00 | -1822.659 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 15.190 | 13.252 | 13.333 | 90.00 | 90.00 | 90.00 | -195860.333 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | Aea2 (41) | 15.626 | 13.296 | 13.269 | 90.00 | 90.00 | 90.00 | -1814.869 eV | 0.46% | 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.