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) | 8.041 | 11.767 | 11.285 | 90.00 | 108.48 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.041 | 11.767 | 11.285 | 90.00 | 108.48 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.883 | 11.924 | 11.341 | 90.00 | 110.15 | 90.00 | -102428.555 kJ/mol | 0.79% | Download CIF |
| UMA | P21/c (14) | 8.048 | 11.775 | 11.294 | 90.00 | 108.50 | 90.00 | -603.060 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.613 | 12.163 | 10.394 | 90.00 | 99.60 | 90.00 | -605.778 eV | 3.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.858 | 11.793 | 11.363 | 90.00 | 108.02 | 90.00 | -102428.179 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.026 | 11.785 | 11.305 | 90.00 | 108.56 | 90.00 | -603.046 eV | 0.09% | 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.