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) | 16.872 | 16.712 | 11.342 | 90.00 | 97.32 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 16.872 | 16.712 | 11.342 | 90.00 | 97.32 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Cc (9) | 16.789 | 16.627 | 11.053 | 90.00 | 98.37 | 90.00 | -382740.575 kJ/mol | 0.69% | Download CIF |
| UMA | Cc (9) | 17.062 | 16.933 | 11.485 | 90.00 | 97.37 | 90.00 | -1823.239 eV | 0.62% | Download CIF |
| GAFF+MACE | Cc (9) | 16.872 | 16.712 | 11.342 | 90.00 | 97.32 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 16.616 | 16.482 | 11.210 | 90.00 | 97.48 | 90.00 | -382740.829 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Cc (9) | 17.050 | 16.924 | 11.531 | 90.00 | 97.57 | 90.00 | -1822.447 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.