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 | P21/c (14) | 8.511 | 12.259 | 25.319 | 90.00 | 102.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.641 | 11.728 | 24.959 | 90.00 | 102.83 | 90.00 | -1737.491 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 8.418 | 12.315 | 26.174 | 90.00 | 101.93 | 90.00 | -333651.864 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 8.533 | 12.435 | 25.656 | 90.00 | 102.24 | 90.00 | -1727.444 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.426 | 12.077 | 25.168 | 90.00 | 101.94 | 90.00 | -1737.075 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.313 | 12.637 | 25.305 | 90.00 | 101.89 | 90.00 | -333651.262 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.428 | 12.644 | 25.629 | 90.00 | 102.06 | 90.00 | -1727.086 eV | 0.90% | 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.