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) | 23.380 | 6.969 | 19.937 | 90.00 | 110.85 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 22.817 | 6.989 | 18.873 | 90.00 | 110.44 | 90.00 | -2048.500 eV | 1.38% | Download CIF |
| MACE-OFF | Cc (9) | 23.217 | 6.676 | 19.296 | 90.00 | 110.45 | 90.00 | -244445.897 kJ/mol | 1.39% | Download CIF |
| UMA Best | Cc (9) | 23.391 | 6.969 | 19.938 | 90.00 | 110.84 | 90.00 | -2038.845 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 22.802 | 7.006 | 18.783 | 90.00 | 110.08 | 90.00 | -2048.531 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 23.299 | 6.623 | 19.426 | 90.00 | 109.80 | 90.00 | -244445.808 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | Cc (9) | 23.403 | 6.827 | 19.731 | 90.00 | 109.78 | 90.00 | -2038.811 eV | 0.63% | 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.