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/m (11) | 5.995 | 6.266 | 6.088 | 90.00 | 114.28 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 5.877 | 6.209 | 5.963 | 90.00 | 115.68 | 90.00 | -137.302 eV | 0.95% | Download CIF |
| MACE-OFF | P21/m (11) | 6.027 | 6.044 | 6.079 | 90.00 | 107.59 | 90.00 | -18498.881 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/m (11) | 5.985 | 6.242 | 6.067 | 90.00 | 114.22 | 90.00 | -136.271 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 5.942 | 6.313 | 6.089 | 90.00 | 117.13 | 90.00 | -137.252 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.874 | 6.249 | 6.069 | 90.00 | 114.53 | 90.00 | -18498.720 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P21 (4) | 6.056 | 6.264 | 6.131 | 90.00 | 116.46 | 90.00 | -136.165 eV | 0.49% | 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.