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) | 13.681 | 7.619 | 25.848 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 13.417 | 7.803 | 25.369 | 90.00 | 90.00 | 90.00 | -1828.407 eV | 1.03% | Download CIF |
| MACE-OFF | Pbcn (60) | 13.623 | 7.452 | 25.587 | 90.00 | 90.00 | 90.00 | -223840.527 kJ/mol | 0.60% | Download CIF |
| UMA Best | Pbcn (60) | 13.681 | 7.618 | 25.847 | 90.00 | 90.00 | 90.00 | -1827.572 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbcn (60) | 12.812 | 7.375 | 27.884 | 90.00 | 90.00 | 90.00 | -1829.193 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 13.326 | 7.026 | 27.742 | 90.00 | 90.00 | 90.00 | -223839.773 kJ/mol | 2.95% | Download CIF |
| GAFF+UMA | Pbcn (60) | 13.356 | 7.257 | 27.552 | 90.00 | 90.00 | 90.00 | -1826.973 eV | 2.28% | 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.