Data Availability for "ChemFit: A framework for automated high-dimensional model parameter optimization"

chemfit-3.1.0.tar.gz - Snapshot of the source code of ChemFit at the version used for the paper scmecpp-rework.zip - Snapshot of the source code of SCME at the version used for the paper clusters.tar.gz - .xyz files containing the optimized H2O cluster geometries and energies with the BEEF-vdW functional argon_lj_meta_data_long_run.tar.gz - ChemFit meta data and logfile of the run of the Lennard-Jones example scme_output.tar.gz - ChemFit meta data and logfile of the SCME example mpipi_tc_output.tar.gz - ChemFit meta data and logfile of the Mpipi-recharged example hnrnpa1_data_files.tar.gz - LAMMPS data files used for the initial configurations of hnrnpa1 LCD WT and hnrnpa1 LCD +7R