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) | 7.041 | 7.780 | 28.485 | 90.00 | 102.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.900 | 7.794 | 27.811 | 90.00 | 101.97 | 90.00 | -1018.937 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 6.828 | 7.694 | 28.095 | 90.00 | 100.61 | 90.00 | -123945.373 kJ/mol | 1.07% | Download CIF |
| UMA | P21/c (14) | 6.986 | 7.754 | 28.407 | 90.00 | 101.72 | 90.00 | -1014.244 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.866 | 7.787 | 27.980 | 90.00 | 102.36 | 90.00 | -1018.921 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.853 | 7.692 | 27.838 | 90.00 | 100.80 | 90.00 | -123945.371 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.955 | 7.779 | 28.451 | 90.00 | 102.11 | 90.00 | -1014.184 eV | 0.24% | 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.