DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning based model of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems.
https://github.com/deepmodeling/deepmd-kit
Atom type embedding, olecular-dynamics, potential energy,
Curator: laiwei.cool@gmail.com