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 | C2/m (12) | 24.900 | 6.600 | 22.200 | 90.00 | 107.30 | 90.00 | - | - | Download CIF |
| MACE | C2/m (12) | 24.246 | 6.954 | 21.925 | 90.00 | 105.19 | 90.00 | -2380.454 eV | 1.73% | Download CIF |
| MACE-OFF | C2/m (12) | 24.362 | 6.368 | 22.009 | 90.00 | 105.24 | 90.00 | -237337.036 kJ/mol | 1.28% | Download CIF |
| UMA Best | C2/m (12) | 24.912 | 6.605 | 22.210 | 90.00 | 107.24 | 90.00 | -2375.794 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/m (12) | 24.648 | 6.938 | 21.916 | 90.00 | 105.33 | 90.00 | -2379.652 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | C2/m (12) | 24.707 | 6.480 | 22.044 | 90.00 | 105.39 | 90.00 | -237336.640 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | C2/m (12) | 24.823 | 6.705 | 22.118 | 90.00 | 105.83 | 90.00 | -2375.678 eV | 0.51% | 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.