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) | 7.940 | 8.139 | 11.973 | 75.01 | 78.64 | 85.45 | - | - | Download CIF |
| MACE | P-1 (2) | 7.807 | 7.891 | 11.696 | 73.94 | 76.56 | 85.75 | -498.709 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 7.889 | 8.041 | 11.850 | 74.89 | 78.22 | 85.75 | -62190.772 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 7.945 | 8.144 | 11.980 | 74.98 | 78.63 | 85.41 | -496.055 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.847 | 7.881 | 11.733 | 72.99 | 76.23 | 86.09 | -498.717 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.820 | 8.054 | 11.986 | 73.65 | 77.62 | 85.28 | -62190.757 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.889 | 8.151 | 12.216 | 74.50 | 78.45 | 83.77 | -496.000 eV | 0.69% | 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.