Deep Potential Tools (DPTools) provides a command-line interface and python library to simplify training and deploying DeePMD-kit machine learning potentials (MLPs), also known as ML force fields. The primary goal of DPTools is to condense workflows for training DP MLPs and running atomistic simulations with LAMMPS on HPC systems into a handful of intuitive CLI commands. It is intended for scientists with knowledge of quantum mechanics-based ab-initio simulation methods who are interested in effortlessly transitioning to ML-based approaches to greatly increase computational throughput. It requires no prior experience with DeePMD-kit or LAMMPS software, only familiarity with the popular ASE python package is needed.
.. toctree:: :maxdepth: 3 :caption: Getting Started installation
.. toctree:: :maxdepth: 3 :caption: Usage commands/index tutorials/index faq/index
.. toctree:: :maxdepth: 5 :caption: Source api/api DPTools GitHub <https://github.com/tysours/DPTools> Reporting Issues <https://github.com/tysours/DPTools/issues>