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) | 7.316 | 10.722 | 32.970 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.267 | 10.635 | 32.692 | 90.00 | 90.00 | 90.00 | -1789.308 eV | 0.39% | Download CIF |
| MACE-OFF | P212121 (19) | 7.162 | 10.514 | 32.848 | 90.00 | 90.00 | 90.00 | -171743.553 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 7.317 | 10.723 | 32.976 | 90.00 | 90.00 | 90.00 | -1781.968 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.581 | 9.968 | 33.980 | 90.00 | 90.00 | 90.00 | -1789.175 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.379 | 10.298 | 33.069 | 90.00 | 90.00 | 90.00 | -171743.002 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.643 | 10.360 | 33.776 | 90.00 | 90.00 | 90.00 | -1781.123 eV | 1.71% | 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.