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) | 7.720 | 12.036 | 16.593 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.264 | 11.835 | 16.096 | 90.00 | 90.00 | 90.00 | -1050.780 eV | 1.76% | Download CIF |
| MACE-OFF | P212121 (19) | 7.559 | 11.721 | 16.244 | 90.00 | 90.00 | 90.00 | -108406.872 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 7.690 | 11.924 | 16.533 | 90.00 | 90.00 | 90.00 | -1046.838 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.078 | 12.106 | 16.670 | 90.00 | 90.00 | 90.00 | -1050.554 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.166 | 12.155 | 16.692 | 90.00 | 90.00 | 90.00 | -108406.572 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.230 | 12.332 | 16.947 | 90.00 | 90.00 | 90.00 | -1046.397 eV | 1.82% | 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.