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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 Public

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

    Python 135 48

  2. chemtools Public

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

    Python 50 22

  3. 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 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 Public

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

    Python 47 19

  6. 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
  • grid Public

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

    Python 47 LGPL-3.0 19 21 (1 issue needs help) 4 Updated Feb 12, 2025
  • .github Public

    Guidelines for various activities and initiative with QC-Devs

    7 CC-BY-SA-4.0 0 2 2 Updated Feb 12, 2025
  • AtomDB Public

    An Extended Periodic Table of Neutral and Charged Atomic Species

    Jupyter Notebook 19 GPL-3.0 15 12 (5 issues need help) 3 Updated Feb 11, 2025
  • ModelHamiltonian Public

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

    Python 33 LGPL-3.0 17 4 (1 issue needs help) 0 Updated Feb 11, 2025
  • horton Public

    HORTON: Helpful Open-source Research TOol for N-fermion systems

    Python 95 GPL-3.0 40 32 5 Updated Feb 11, 2025
  • tinydft Public

    A minimalistic atomic Density Functional Theory (DFT) code

    Python 128 GPL-3.0 26 1 1 Updated Feb 10, 2025
  • denspart Public

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

    Python 22 GPL-3.0 11 5 1 Updated Feb 10, 2025
  • PyCI Public

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

    C++ 18 GPL-3.0 11 16 15 Updated Feb 9, 2025
  • cuGBasis Public

    High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

    Cuda 7 LGPL-3.0 4 5 0 Updated Feb 6, 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.

    Jupyter Notebook 22 GPL-3.0 22 11 (5 issues need help) 1 Updated Feb 5, 2025