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) | 5.587 | 7.851 | 26.064 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.539 | 7.477 | 25.813 | 90.00 | 90.00 | 90.00 | -756.087 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 5.521 | 7.747 | 25.760 | 90.00 | 90.00 | 90.00 | -93435.044 kJ/mol | 0.61% | Download CIF |
| UMA Best | P212121 (19) | 5.590 | 7.855 | 26.082 | 90.00 | 90.00 | 90.00 | -752.252 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.566 | 7.429 | 25.970 | 90.00 | 90.00 | 90.00 | -756.036 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.504 | 7.654 | 25.796 | 90.00 | 90.00 | 90.00 | -93435.006 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.614 | 7.783 | 26.097 | 90.00 | 90.00 | 90.00 | -752.208 eV | 0.25% | 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.