Theochem

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

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

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

Physics-based parameterization of force fields

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

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

Guidelines for various activities and initiative with QC-Devs

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

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

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