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) | 13.081 | 9.027 | 6.545 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 13.167 | 8.842 | 6.067 | 90.00 | 90.00 | 90.00 | -482.827 eV | 1.67% | Download CIF |
| MACE-OFF | Pbcn (60) | 13.314 | 8.812 | 6.388 | 90.00 | 90.00 | 90.00 | -79894.043 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pbcn (60) | 13.071 | 9.026 | 6.542 | 90.00 | 90.00 | 90.00 | -481.515 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.056 | 13.156 | 8.848 | 90.00 | 91.24 | 90.00 | -482.835 eV | 22.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.402 | 13.182 | 9.035 | 90.00 | 90.00 | 90.00 | -79894.006 kJ/mol | 22.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.539 | 13.059 | 9.033 | 90.00 | 90.00 | 90.00 | -481.508 eV | 22.11% | 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.