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) | 5.219 | 10.842 | 22.804 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.913 | 10.761 | 22.424 | 90.00 | 90.00 | 90.00 | -845.807 eV | 1.38% | Download CIF |
| MACE-OFF | P212121 (19) | 5.008 | 10.669 | 22.314 | 90.00 | 90.00 | 90.00 | -99569.875 kJ/mol | 1.30% | Download CIF |
| UMA Best | P212121 (19) | 5.216 | 10.846 | 22.856 | 90.00 | 90.00 | 90.00 | -843.688 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.782 | 10.696 | 23.042 | 90.00 | 90.00 | 90.00 | -845.849 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.925 | 10.663 | 22.667 | 90.00 | 90.00 | 90.00 | -99569.791 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.100 | 10.910 | 22.914 | 90.00 | 90.00 | 90.00 | -843.622 eV | 0.56% | 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.