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) | 9.438 | 13.168 | 12.948 | 90.00 | 129.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.358 | 12.874 | 12.208 | 90.00 | 128.81 | 90.00 | -855.247 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 9.379 | 12.869 | 12.405 | 90.00 | 130.35 | 90.00 | -99577.977 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 9.380 | 13.081 | 12.825 | 90.00 | 129.86 | 90.00 | -850.604 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.302 | 12.864 | 12.189 | 90.00 | 128.29 | 90.00 | -855.245 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.355 | 12.862 | 12.407 | 90.00 | 130.22 | 90.00 | -99577.973 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.304 | 13.108 | 12.766 | 90.00 | 128.88 | 90.00 | -850.535 eV | 0.62% | 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.