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deepmd 3.1.2
Dependencies: brotli@1.0.9 cpp-httplib@0.20.0 onednn@3.9.2 openmpi@4.1.6 openssl@3.0.8 python-pytorch@2.9.0 zlib@1.3.1
Channel: guix-science
Location: guix-science/packages/chemistry.scm (guix-science packages chemistry)
Home page: https://deepmodeling.com/
Licenses: LGPL 3+
Build system: cmake
Synopsis: C++ interface of DeePMD
Description:

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.

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