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) | 11.042 | 9.149 | 12.056 | 90.00 | 123.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.966 | 9.066 | 11.936 | 90.00 | 122.78 | 90.00 | -706.772 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 10.993 | 8.569 | 11.782 | 90.00 | 122.16 | 90.00 | -81066.479 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 10.947 | 9.065 | 11.964 | 90.00 | 122.83 | 90.00 | -704.094 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.113 | 8.723 | 11.935 | 90.00 | 121.83 | 90.00 | -706.810 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.007 | 8.555 | 11.774 | 90.00 | 122.21 | 90.00 | -81066.477 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.946 | 8.888 | 11.948 | 90.00 | 121.73 | 90.00 | -704.093 eV | 0.89% | 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.