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) | 8.058 | 24.150 | 13.775 | 90.00 | 108.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.782 | 23.625 | 13.705 | 90.00 | 107.29 | 90.00 | -1759.303 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 7.749 | 23.616 | 13.380 | 90.00 | 107.89 | 90.00 | -147280.314 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 8.045 | 24.127 | 13.763 | 90.00 | 108.38 | 90.00 | -1753.255 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.789 | 23.695 | 13.718 | 90.00 | 107.91 | 90.00 | -1759.083 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.755 | 23.526 | 13.517 | 90.00 | 107.61 | 90.00 | -147280.081 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.907 | 23.648 | 13.641 | 90.00 | 107.68 | 90.00 | -1752.983 eV | 0.89% | 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.