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) | 11.809 | 6.162 | 20.654 | 90.00 | 118.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.219 | 6.158 | 19.749 | 90.00 | 117.04 | 90.00 | -770.210 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 12.179 | 6.069 | 20.267 | 90.00 | 122.49 | 90.00 | -179195.910 kJ/mol | 1.44% | Download CIF |
| UMA | P21/c (14) | 11.919 | 6.256 | 20.921 | 90.00 | 117.06 | 90.00 | -765.204 eV | 0.77% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 11.809 | 6.162 | 20.654 | 90.00 | 118.65 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.937 | 6.133 | 20.133 | 90.00 | 122.22 | 90.00 | -179195.865 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.994 | 6.261 | 20.905 | 90.00 | 118.13 | 90.00 | -765.163 eV | 0.78% | 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.