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) | 9.895 | 17.475 | 13.354 | 90.00 | 106.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.055 | 17.185 | 13.067 | 90.00 | 107.36 | 90.00 | -1494.606 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.824 | 17.424 | 13.264 | 90.00 | 106.39 | 90.00 | -168718.353 kJ/mol | 0.28% | Download CIF |
| UMA Best | P21/c (14) | 9.897 | 17.479 | 13.357 | 90.00 | 106.34 | 90.00 | -1489.125 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.977 | 17.268 | 12.978 | 90.00 | 106.62 | 90.00 | -1494.616 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.661 | 17.504 | 13.012 | 90.00 | 105.27 | 90.00 | -168718.391 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.776 | 17.518 | 13.320 | 90.00 | 105.45 | 90.00 | -1489.022 eV | 0.37% | 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.