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 | Pbcn (60) | 9.565 | 15.987 | 21.018 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 9.303 | 15.700 | 21.280 | 90.00 | 90.00 | 90.00 | -2138.824 eV | 0.96% | Download CIF |
| MACE-OFF | Pbcn (60) | 9.291 | 15.750 | 20.817 | 90.00 | 90.00 | 90.00 | -205044.906 kJ/mol | 0.88% | Download CIF |
| UMA Best | Pbcn (60) | 9.469 | 15.897 | 21.046 | 90.00 | 90.00 | 90.00 | -2133.001 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbcn (60) | 8.990 | 16.122 | 21.177 | 90.00 | 90.00 | 90.00 | -2139.404 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 8.776 | 16.049 | 20.983 | 90.00 | 90.00 | 90.00 | -205044.592 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pbcn (60) | 8.979 | 16.246 | 21.190 | 90.00 | 90.00 | 90.00 | -2132.734 eV | 1.43% | 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.