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) | 32.200 | 12.790 | 9.800 | 90.00 | 90.70 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 32.135 | 12.784 | 9.788 | 90.00 | 90.66 | 90.00 | -2715.572 eV | 0.06% | Download CIF |
| MACE-OFF | P21/c (14) | 31.607 | 12.636 | 9.589 | 90.00 | 90.46 | 90.00 | -307888.885 kJ/mol | 0.89% | Download CIF |
| UMA | P21/c (14) | 32.093 | 12.910 | 9.906 | 90.00 | 90.32 | 90.00 | -2696.772 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 32.384 | 12.933 | 9.686 | 90.00 | 90.03 | 90.00 | -2716.069 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 31.458 | 12.551 | 9.568 | 90.00 | 90.38 | 90.00 | -307889.009 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 32.093 | 12.910 | 9.906 | 90.00 | 90.32 | 90.00 | -2696.772 eV | 0.43% | 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.