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) | 6.121 | 12.592 | 14.007 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.069 | 12.379 | 13.706 | 90.00 | 90.00 | 90.00 | -711.047 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 5.983 | 12.067 | 13.698 | 90.00 | 90.00 | 90.00 | -73003.075 kJ/mol | 1.44% | Download CIF |
| UMA Best | P212121 (19) | 6.025 | 12.478 | 13.923 | 90.00 | 90.00 | 90.00 | -706.497 eV | 0.51% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.110 | 12.034 | 13.786 | 90.00 | 90.00 | 90.00 | -711.051 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.011 | 11.914 | 13.823 | 90.00 | 90.00 | 90.00 | -73003.044 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.978 | 12.408 | 13.953 | 90.00 | 90.00 | 90.00 | -706.372 eV | 0.69% | 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.