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) | 11.062 | 8.471 | 13.820 | 90.00 | 108.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.504 | 8.259 | 13.045 | 90.00 | 104.36 | 90.00 | -819.060 eV | 2.37% | Download CIF |
| MACE-OFF | P21/c (14) | 10.762 | 8.415 | 13.842 | 90.00 | 107.54 | 90.00 | -95390.354 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 11.069 | 8.492 | 13.834 | 90.00 | 108.06 | 90.00 | -816.881 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.996 | 7.660 | 13.228 | 90.00 | 102.45 | 90.00 | -819.124 eV | 4.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.506 | 8.388 | 14.406 | 90.00 | 108.72 | 90.00 | -95390.222 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.179 | 8.186 | 13.966 | 90.00 | 106.06 | 90.00 | -816.538 eV | 1.11% | 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.