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) | 9.987 | 11.015 | 12.874 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.099 | 10.531 | 12.512 | 90.00 | 90.00 | 90.00 | -1008.127 eV | 1.39% | Download CIF |
| MACE-OFF | P212121 (19) | 9.760 | 10.748 | 12.669 | 90.00 | 90.00 | 90.00 | -116330.057 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 9.978 | 11.003 | 12.856 | 90.00 | 90.00 | 90.00 | -1005.601 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.366 | 11.088 | 12.700 | 90.00 | 90.00 | 90.00 | -1007.785 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.377 | 10.987 | 12.708 | 90.00 | 90.00 | 90.00 | -116330.131 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.449 | 11.266 | 13.175 | 90.00 | 90.00 | 90.00 | -1005.498 eV | 1.67% | 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.