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) | 13.111 | 5.915 | 16.309 | 90.00 | 110.01 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.022 | 5.918 | 16.256 | 90.00 | 109.50 | 90.00 | -816.592 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 12.565 | 5.738 | 16.150 | 90.00 | 109.68 | 90.00 | -89085.055 kJ/mol | 1.39% | Download CIF |
| UMA | P21/c (14) | 13.055 | 5.864 | 16.123 | 90.00 | 109.95 | 90.00 | -812.442 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.765 | 5.965 | 16.182 | 90.00 | 107.84 | 90.00 | -816.613 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.512 | 5.811 | 16.125 | 90.00 | 110.10 | 90.00 | -89085.039 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.896 | 5.889 | 16.049 | 90.00 | 109.42 | 90.00 | -812.395 eV | 0.67% | 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.