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6 stars written in Python
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Quantum chemistry program executor and IO standardizer (QCSchema).

Python 198 85 Updated Feb 1, 2026

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Python 180 72 Updated Jan 28, 2026

A distributed compute and database platform for quantum chemistry.

Python 159 53 Updated Feb 4, 2026

A Schema for Quantum Chemistry

Python 103 40 Updated Nov 30, 2022

A client interface to the QCArchive Project (read-only image of QCFractal)

Python 34 13 Updated Sep 13, 2023

An implementation of the Fast-Multipole Method (works up to 3 levels in a reasonable amount of time),

Python 5 3 Updated May 10, 2021