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) | 8.581 | 17.044 | 18.529 | 90.00 | 104.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.626 | 16.761 | 17.798 | 90.00 | 105.21 | 90.00 | -1750.378 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 8.257 | 17.124 | 17.969 | 90.00 | 105.68 | 90.00 | -196937.874 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 8.544 | 17.022 | 18.446 | 90.00 | 105.26 | 90.00 | -1743.181 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.667 | 16.777 | 17.595 | 90.00 | 104.58 | 90.00 | -1750.261 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.265 | 17.029 | 17.895 | 90.00 | 104.94 | 90.00 | -196937.869 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.678 | 16.982 | 17.826 | 90.00 | 102.51 | 90.00 | -1743.069 eV | 1.10% | 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.