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) | 8.285 | 9.306 | 11.851 | 90.00 | 128.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.038 | 8.723 | 12.225 | 90.00 | 125.44 | 90.00 | -471.633 eV | 2.39% | Download CIF |
| MACE-OFF | P21/c (14) | 8.175 | 8.983 | 11.845 | 90.00 | 128.03 | 90.00 | -68257.490 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 8.334 | 9.365 | 11.960 | 90.00 | 128.69 | 90.00 | -466.506 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.053 | 8.873 | 12.132 | 90.00 | 125.91 | 90.00 | -471.558 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.158 | 8.980 | 11.746 | 90.00 | 127.55 | 90.00 | -68257.398 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.300 | 9.533 | 11.882 | 90.00 | 127.84 | 90.00 | -466.418 eV | 0.58% | 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.