Python density-functional-theory

Open-source Python projects categorized as density-functional-theory
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Topics: Machine Learning Python Dataset Jax quantum-chemistry
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Python density-functional-theory Projects

  • nablaDFT

    nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

  • jax_xc

    Exchange correlation functionals translated from libxc to jax

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NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).

Index

Project Stars
1 nablaDFT 133
2 jax_xc 39

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