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iodata iodata Public

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

Python 173 61
chemtools chemtools Public

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

Python 62 25
procrustes procrustes Public

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

Python 137 26
grid grid Public

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

Python 102 44
gbasis gbasis Public

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

Jupyter Notebook 93 50
Selector Selector Public

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

Jupyter Notebook 42 28

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Showing 10 of 41 repositories

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

theochem/iodata's past year of commit activity

Python 173 LGPL-3.0 61 33 (1 issue needs help) 3 Updated Nov 11, 2026
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 93 LGPL-3.0 50 21 (1 issue needs help) 22 Updated Nov 11, 2026
denspart Public
Atoms-in-molecules density partitioning schemes based on stockholder recipe

theochem/denspart's past year of commit activity

Python 29 GPL-3.0 12 6 7 Updated Nov 9, 2026
qc-data Public
A lightweight, extensible data manager for downloading, verifying, versioning, and caching scientific datasets used by QC-Devs packages.

theochem/qc-data's past year of commit activity

Python 0 LGPL-2.1 0 0 0 Updated Nov 6, 2026
grid Public
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

theochem/grid's past year of commit activity

Python 102 LGPL-3.0 44 25 (1 issue needs help) 18 Updated Nov 5, 2026
tinydft Public
A minimalistic atomic Density Functional Theory (DFT) code

theochem/tinydft's past year of commit activity

Python 150 GPL-3.0 28 0 0 Updated Oct 25, 2026
Selector Public
Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.

theochem/Selector's past year of commit activity

Jupyter Notebook 42 GPL-3.0 28 12 (4 issues need help) 3 Updated Oct 20, 2026
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 61 LGPL-3.0 33 4 (1 issue needs help) 3 Updated Oct 12, 2026
AtomDB Public
An Extended Periodic Table of Neutral and Charged Atomic Species

theochem/AtomDB's past year of commit activity

Jupyter Notebook 47 GPL-3.0 23 23 (6 issues need help) 7 Updated Sep 16, 2026
chemtools Public
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

theochem/chemtools's past year of commit activity

Python 62 GPL-3.0 25 3 (1 issue needs help) 8 Updated Sep 9, 2026