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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 135 48

  2. chemtools chemtools Public

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

    Python 50 22

  3. procrustes procrustes Public

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

    Python 116 22

  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 22 22

  5. grid grid Public

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

    Python 47 19

  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 37 repositories
  • 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 22 GPL-3.0 22 11 (5 issues need help) 1 Updated Feb 5, 2025
  • PyCI Public

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

    theochem/PyCI’s past year of commit activity
    C++ 18 GPL-3.0 11 16 15 Updated Feb 4, 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 Feb 3, 2025
  • tinydft Public

    A minimalistic atomic Density Functional Theory (DFT) code

    theochem/tinydft’s past year of commit activity
    Python 127 GPL-3.0 26 1 1 Updated Feb 3, 2025
  • B3clf Public

    Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.

    theochem/B3clf’s past year of commit activity
    Python 9 GPL-3.0 4 0 0 Updated Jan 19, 2025
  • AtomDBdata Public

    Data for AtomDB

    theochem/AtomDBdata’s past year of commit activity
    Shell 2 GPL-3.0 2 2 0 Updated Jan 17, 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 33 LGPL-3.0 17 5 (1 issue needs help) 1 Updated Jan 2, 2025
  • AtomDB Public

    An Extended Periodic Table of Neutral and Charged Atomic Species

    theochem/AtomDB’s past year of commit activity
    Jupyter Notebook 19 GPL-3.0 15 13 (5 issues need help) 3 Updated Dec 28, 2024
  • procrustes Public

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

    theochem/procrustes’s past year of commit activity
    Python 116 GPL-3.0 22 15 (2 issues need help) 3 Updated Dec 26, 2024
  • matrix-permanent Public

    Evaluates the permanent of a (possibly rectangular) matrix

    theochem/matrix-permanent’s past year of commit activity
    C++ 5 GPL-3.0 2 3 0 Updated Nov 24, 2024
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