  We introduce DeePKS-kit, an open-source software package for developing
machine learning based energy and density functional models. DeePKS-kit is
interfaced with PyTorch, an open-source machine learning library, and PySCF, an
ab initio computational chemistry program that provides simple and customized
tools for developing quantum chemistry codes. It supports the DeePHF and DeePKS
methods. In addition to explaining the details in the methodology and the
software, we also provide an example of developing a chemically accurate model
for water clusters.
