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 | Cc (9) | 11.173 | 11.083 | 8.772 | 90.00 | 112.07 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.860 | 10.879 | 8.095 | 90.00 | 110.12 | 90.00 | -684.819 eV | 2.24% | Download CIF |
| MACE-OFF | Cc (9) | 10.928 | 10.825 | 8.458 | 90.00 | 110.58 | 90.00 | -80528.037 kJ/mol | 1.49% | Download CIF |
| UMA Best | Cc (9) | 11.175 | 11.075 | 8.767 | 90.00 | 112.08 | 90.00 | -683.691 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 11.076 | 10.212 | 8.653 | 90.00 | 110.74 | 90.00 | -684.190 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.064 | 10.152 | 8.850 | 90.00 | 110.16 | 90.00 | -80528.026 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | Cc (9) | 11.195 | 10.331 | 9.170 | 90.00 | 110.71 | 90.00 | -683.686 eV | 2.05% | 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.