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1. atomate atomate Public

   Forked from hackingmaterials/atomate

   atomate is a powerful software for computational materials science and contains pre-built workflows.

   Python

2. deepmd-kit deepmd-kit Public

   Forked from deepmodeling/deepmd-kit

   A deep learning package for many-body potential energy representation and molecular dynamics

   C++

3. dpdata dpdata Public

   Forked from deepmodeling/dpdata

   Manipulating DeePMD-kit, VASP, LAMMPS data formats.

   Python

4. dpgen dpgen Public

   Forked from deepmodeling/dpgen

   The deep potential generator

   Python

5. schnetpack schnetpack Public

   Forked from atomistic-machine-learning/schnetpack

   SchNetPack - Deep Neural Networks for Atomistic Systems

   Python

6. tpot tpot Public

   Forked from EpistasisLab/tpot

   A Python Automated Machine Learning tool that optimizes machine learning pipelines using genetic programming.

   Python