Supporting data and scripts to the publication
"Gauging the importance of structural parameters for hyperfine coupling constants in organic radicals".
In the accompanying publication, we present a procedure based on a statistical approach to gauge the importance of structure parameters,
i.e., bond lengths, bond angles, and dihedral angles, for hyperfine coupling constants in organic radicals. Hyperfine coupling constants describe electron–nuclear interactions. Importance quantifiers are computed with the machine learning algorithm
neighborhood components analysis using molecular dynamics trajectory snapshots. Atomic–electronic structure relationships are visualized in matrices correlating structure parameters with coupling constants of all magnetic nuclei.
In "GeomOpt_structures", xyz files of geometry-optimized structures from DFT are provided.
In "Hyperfines_GeomOpt_structures", calculated hyperfine coupling constants of the geometry-optimized structures from DFT are provided.
In "StructureHyperfineRelations", Matlab scripts and relevant data to reproduce the results described in the publication are provided. It is also intended to be reused or modified. In the folder "
1_ExtractHyperfinesFromOrcaCalculations", output data from DFT calculations using ORCA are converted to a Matlab object for further use. New DFT input data can be deposited in a new folder, while the script
read_ORCA_ouput_files.m handles the conversion to a Matlab object. In the folder "
2_MachineLearning", the Neighborhood Components Analysis algorithm can be used to correlate molecular structure with hyperfine coupling constants. For that, a subfolder in
data/ with the identical name as chosen above needs to be created. Therein, the trajectory.xyz file from the ORCA MD module is deposited. Subsequently, the scripts
A_DataPreparation and
B_NeighborhoodComponentsAnalysis have to be used one after the other to create importance matrices with dedicated parameters chosen therein. Please consult the dedicated readme and headers in the script files for further information.