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dxtb

Fully Differentiable Approach to Extended Tight Binding

Ecosystem
pypi.org
Latest Release
0.4.0
8 months ago
Versions
7
Downloads
636 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/dxtb
    spec
    License Apache-2.0
    First Release over 2 years ago
    Last Synced 3 days ago
    Keywords
    pytorch autograd tight-binding xtb computational chemistry quantum chemistry machine learning automatic-differentiation computational-chemistry quantum-chemistry
    Repository
    Stars 148 on GitHub
    Forks 27 on GitHub
    Commits 492
    Committers 6
    Avg per Author 82.0
    DDS 0.224
    commits.ecosyste.ms
    repos.ecosyste.ms