A free, community-driven, multi-user quantum chemistry database

The core of this project sets out to answer the fundamental question of "How do we compile, aggregate, query, and share quantum chemistry data to accelerate the understanding of new method performance, fitting of novel force fields, and supporting the incredible data needs of machine learning for computational molecular science?"

"Data should be open and extensible, these principles form the basis of open science."

  • Daniel G. A. Smith, Lead QCA Developer, MolSSI Software Scientist

A product of The Molecular Sciences Software Institute

The QCArchive project is developed by MolSSI and provides support to the broader Computational Molecular Sciences communities. It brings expertise in Big Data management, software development and deployment expertise, and infrastructure control that individual research groups may not have on their own.

"Science should not be gated behind a learning curve of hardware implementation, software distribution, cluster management, and parallel task deployment."

  • Levi Naden, QCA Developer, MolSSI Software Scientist

QCArchive Ecosystem

The QCArchive Ecosystem provides access at every step of the compute lifecycle. From simple result lookup to computation of proprietary basis sets on your hardware.


QC Portal

Client-side portal access to either MolSSI's permanent database (QC Fractal), or a private one of your own.

QC Fractal

A distributed compute and database platform for quantum chemistry.

QC Engine

Hardware agnostic Quantum chemistry program executor and IO standard (via common interface and QCSchema).

QC Elemental

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

QC Schema

A JSON Schema to format Quantum Chemistry results and data structures to enable regular format and easy searches.

Watch Our Debut Presentation!

Watch the debut presentation of the QCArchive also presented at the 2019 Spring ACS Conference

Access QCArchive Now

Download QC Portal client to access the database