qcelemental

Last released May 21, 2026

Core data structures for Quantum Chemistry.

qcengine

Last released May 5, 2026

A compute wrapper for Quantum Chemistry, ingesting and producing QCSchema for a variety of QC programs.

qcportal

Last released Mar 4, 2026

A distributed compute and database platform for quantum chemistry.

qcfractal

Last released Mar 4, 2026

A distributed compute and database platform for quantum chemistry.

opt-einsum

Last released Sep 26, 2024

Path optimization of einsum functions.

pymbar

Last released Mar 21, 2024

Python implementation of the multistate Bennett acceptance ratio (MBAR) method

qikpropservice

Last released Mar 10, 2022

API wrapper CLI and library for MolSSI QikProp as a Service

mmic

Last released Oct 1, 2021

cmselemental

Last released Oct 1, 2021