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@theochem

Theochem

QC-Devs: A community devoted to developing sustainable software for quantum chemistry, physics, and the computational sciences.

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  1. iodata iodata Public

    Python library for reading, writing, and converting computational chemistry file formats and generating input files.

    Python 137 48

  2. chemtools chemtools Public

    A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

    Python 52 23

  3. procrustes procrustes Public

    Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

    Python 125 23

  4. Selector Selector Public

    Python library of algorithms for selecting diverse subsets of data for machine-learning. Webserver is hosted at https://huggingface.co/spaces/QCDevs/Selector.

    Jupyter Notebook 24 22

  5. grid grid Public

    Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

    Python 69 27

  6. horton3 horton3 Public

    HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich set of utilities and customizable fe…

    Jupyter Notebook 5 3

Repositories

Showing 10 of 38 repositories
  • AtomDB Public

    An Extended Periodic Table of Neutral and Charged Atomic Species

    theochem/AtomDB’s past year of commit activity
    Jupyter Notebook 24 GPL-3.0 18 21 (6 issues need help) 4 Updated Oct 16, 2025
  • matrix-permanent Public

    Evaluates the permanent of a (possibly rectangular) matrix

    theochem/matrix-permanent’s past year of commit activity
    C++ 7 GPL-3.0 3 3 0 Updated Oct 16, 2025
  • tinydft Public

    A minimalistic atomic Density Functional Theory (DFT) code

    theochem/tinydft’s past year of commit activity
    Python 140 GPL-3.0 29 0 1 Updated Oct 13, 2025
  • ModelHamiltonian Public

    Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

    theochem/ModelHamiltonian’s past year of commit activity
    Python 34 LGPL-3.0 25 3 (1 issue needs help) 1 Updated Oct 13, 2025
  • denspart Public

    Atoms-in-molecules density partitioning schemes based on stockholder recipe

    theochem/denspart’s past year of commit activity
    Python 22 GPL-3.0 11 5 1 Updated Oct 13, 2025
  • Selector Public

    Python library of algorithms for selecting diverse subsets of data for machine-learning. Webserver is hosted at https://huggingface.co/spaces/QCDevs/Selector.

    theochem/Selector’s past year of commit activity
    Jupyter Notebook 24 GPL-3.0 22 10 (4 issues need help) 1 Updated Oct 10, 2025
  • gbasis Public

    Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

    theochem/gbasis’s past year of commit activity
    Jupyter Notebook 55 LGPL-3.0 27 16 (1 issue needs help) 9 Updated Oct 2, 2025
  • PyCI Public

    A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

    theochem/PyCI’s past year of commit activity
    C++ 22 GPL-3.0 13 17 (1 issue needs help) 14 Updated Sep 29, 2025
  • NICE.jl Public
    theochem/NICE.jl’s past year of commit activity
    Julia 2 MIT 3 6 2 Updated Sep 17, 2025
  • B3DB Public

    A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.

    theochem/B3DB’s past year of commit activity
    Jupyter Notebook 68 CC0-1.0 33 3 0 Updated Sep 10, 2025
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