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 | P-1 (2) | 7.903 | 9.325 | 12.332 | 73.14 | 72.93 | 81.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.773 | 9.170 | 12.482 | 71.73 | 72.02 | 78.23 | -553.314 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 7.844 | 9.104 | 12.179 | 74.09 | 72.40 | 81.64 | -64404.875 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 7.917 | 9.326 | 12.345 | 73.24 | 72.87 | 81.37 | -551.168 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.901 | 8.855 | 12.489 | 75.38 | 75.55 | 78.41 | -553.158 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.750 | 8.896 | 12.184 | 76.45 | 77.41 | 81.37 | -64404.898 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.782 | 8.999 | 12.355 | 76.83 | 77.22 | 81.66 | -551.094 eV | 1.64% | 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.