PyPI
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
LGPL-3.0Sep 12, 2026 · metrics 2.10.0
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#density-functional-theory
Every repository in the public record carrying this tag — from its GitHub topics or the keywords its package registries publish. Health is measured under the same versioned methodology as the rest of the record.
4 records
PyPI
zerothi/sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
MPL-2.0Sep 18, 2026 · metrics 2.10.0
npm · PyPI
mat3ra/esse
JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information
Custom licenseSep 8, 2026 · metrics 2.10.0
PyPI
lgyEthan/v_ase
Visualisation tools for atomic simulations
AGPL-3.0Sep 13, 2026 · metrics 2.10.0