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dftax

A differentiable Kohn-Sham DFT engine in pure JAX: autodiff Fock and forces, response properties, density fitting, native grids.

Ecosystem
pypi.org
Latest Release
0.9.2
20 days ago
Versions
13
Downloads
296 last month
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    Links
    Registry pypi.org
    Source Repository
    Docs Documentation
    JSON API View JSON
    CodeMeta codemeta.json
    Package Details
    PURL pkg:pypi/dftax
    spec
    License Apache-2.0
    First Release 4 months ago
    Last Synced 18 days ago
    Keywords
    DFT GPU JAX Kohn-Sham autodiff density functional theory differentiable electronic structure quantum chemistry
    Repository
    Stars 6 on GitHub
    Forks 2 on GitHub
    repos.ecosyste.ms