/tools/QCSchema

QCSchema

MolSSI/QCSchema

104 stars40 forksPythonWebsiteAdded February 8, 2026
summary

QCSchema is a schema designed to standardize the representation of quantum chemistry data, allowing for easier integration and manipulation of data from various quantum chemistry packages. It aims to streamline workflows by providing a consistent format for output variables, making it easier to work with complex quantum chemistry computations.

description

A Schema for Quantum Chemistry

topics

quantum-chemistryschema

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