Data availability for "ChemFit: a framework for automated high-dimensional model parameter optimization"

This repository accompanies the manuscript “ChemFit: A framework for automated high-dimensional model parameter optimization” and contains the source code, input structures, and simulation outputs required to reproduce the examples presented in the study. ChemFit is a Python framework for the definition and massively concurrent evaluation of simulation-based objective functions for use with gradient-free and black-box optimization algorithms.

The archive includes snapshots of the source code used in the study together with the corresponding simulation metadata, logfiles, reference structures, and initial configuration files necessary to reproduce the reported optimization workflows and results.